1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(3-chloropropoxy)-1-methoxy-4-nitrobenzene

2.1.2 InChI

InChI=1S/C10H12ClNO4/c1-15-9-4-3-8(12(13)14)7-10(9)16-6-2-5-11/h3-4,7H,2,5-6H2,1H3

2.1.3 InChI Key

JHFBALWBVABSLF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=C(C=C1)[N+](=O)[O-])OCCCCl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 92878-95-0

2. Ec 618-883-1

3. Schembl5099839

4. Dtxsid00535665

5. Bcp31074

6. Ex-a4058

7. Zinc22162705

8. Akos000136933

9. Ac-23992

10. Ft-0687616

11. 2(3-chloropropoxy)-1-methoxy-4-nitrobenzene

12. 878c950

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₂ClNO₄
Molecular Weight	245.66 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	245.0454856 g/mol
Monoisotopic Mass	245.0454856 g/mol
Topological Polar Surface Area	64.3 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	221
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

CAS 92878-95-0