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CAS 103877-51-6

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Also known as: 103877-51-6, Cid 13657418, Ethyl7-chloro-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylate, Ethyl 7-chloro-1-cyclopropyl-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylate, Schembl5733774, Dtxsid601138470

Molecular Formula

C₁₆H₁₆ClNO₃

Molecular Weight

305.75 g/mol

InChI Key

MUQYAFBHOLSOCY-UHFFFAOYSA-N

1 2D Structure

CAS 103877-51-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 7-chloro-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylate

2.1.2 InChI

InChI=1S/C16H16ClNO3/c1-3-21-16(20)12-8-18(10-4-5-10)14-9(2)13(17)7-6-11(14)15(12)19/h6-8,10H,3-5H2,1-2H3

2.1.3 InChI Key

MUQYAFBHOLSOCY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=CN(C2=C(C1=O)C=CC(=C2C)Cl)C3CC3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 103877-51-6

2. Cid 13657418

3. Ethyl7-chloro-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylate

4. Ethyl 7-chloro-1-cyclopropyl-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylate

5. Schembl5733774

6. Dtxsid601138470

7. Amy18812

8. Bcp32980

9. Ethyl 7-chloro-1-cyclopropyl-8-methyl-4-oxo-quinoline-3-carboxylate

10. 7-chloro-1-cyclopropyl-8-methyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic Acid Ethyl Ester

11. Ethyl 7-chloro-1-cyclopropyl-1,4-dihydro-8-methyl-4-oxo-3-quinolinecarboxylate

12. Ethyl7-chloro-1-cyclopropyl-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylate

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₆ClNO₃
Molecular Weight	305.75 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	305.0818711 g/mol
Monoisotopic Mass	305.0818711 g/mol
Topological Polar Surface Area	46.6 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	486
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1