1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[2-[2-(dipropylamino)ethyl]-6-nitrophenyl]-2-oxopropanoic acid

2.1.2 InChI

InChI=1S/C17H24N2O5/c1-3-9-18(10-4-2)11-8-13-6-5-7-15(19(23)24)14(13)12-16(20)17(21)22/h5-7H,3-4,8-12H2,1-2H3,(H,21,22)

2.1.3 InChI Key

WQPYCEVULRWNEA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCN(CCC)CCC1=C(C(=CC=C1)[N+](=O)[O-])CC(=O)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 97351-95-6

2. Schembl13618631

3. Dtxsid201181627

4. 2-[2-(dipropylamino)ethyl]-6-nitro-i+/--oxobenzenepropanoic Acid

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₄N₂O₅
Molecular Weight	336.4 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	10
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	103
Heavy Atom Count	24
Formal Charge	0
Complexity	429
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 97351-95-6