2-(1-cyclopentylethylamino)-3-nitrobenzoic acid

C14H18N2O4 — CID 115932445

IUPAC2-(1-cyclopentylethylamino)-3-nitrobenzoic acid
SMILESCC(Nc1c(C(=O)O)cccc1[N+](=O)[O-])C1CCCC1
InChIInChI=1S/C14H18N2O4/c1-9(10-5-2-3-6-10)15-13-11(14(17)18)7-4-8-12(13)16(19)20/h4,7-10,15H,2-3,5-6H2,1H3,(H,17,18)
InChIKeyVNZBQKNHWKDLHK-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.28
Rot. Bonds5

About 2-(1-cyclopentylethylamino)-3-nitrobenzoic acid

2-(1-cyclopentylethylamino)-3-nitrobenzoic acid (PubChem CID 115932445) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-(1-cyclopentylethylamino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(1-cyclopentylethylamino)-3-nitrobenzoic acid
PubChem CID115932445
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-(1-cyclopentylethylamino)-3-nitrobenzoic acid
SMILESCC(Nc1c(C(=O)O)cccc1[N+](=O)[O-])C1CCCC1
InChIInChI=1S/C14H18N2O4/c1-9(10-5-2-3-6-10)15-13-11(14(17)18)7-4-8-12(13)16(19)20/h4,7-10,15H,2-3,5-6H2,1H3,(H,17,18)
InChIKeyVNZBQKNHWKDLHK-UHFFFAOYSA-N
XLogP3.28
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-cyclopentylethyl)-2-fluoro-6-nitroaniline
CID 81310002
2-(cyclobutylamino)-3-nitrobenzoic acid
CID 112576906
2-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzoic acid
CID 113472830
2-[(1-methoxy-3-methylbutan-2-yl)amino]-3-nitrobenzoic acid
CID 115932473
3-nitro-2-(1-pyridin-3-ylethylamino)benzoic acid
CID 115932167
N-(1-cyclohexylethyl)-3-nitropyridin-2-amine
CID 62406132
2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 112576944
2-(hex-1-yn-3-ylamino)-3-nitrobenzoic acid
CID 106231013
2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-3-nitrobenzoic acid
CID 106350412
N-(1-cyclopentylethyl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883215
2-hydroxy-3-nitro-N-[(1R)-1-(oxan-4-yl)ethyl]benzamide
CID 99717080
N-[(1R)-1-cyclohexylethyl]-3-nitroquinolin-4-amine
CID 162716248

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopentylethylamino)-3-nitrobenzoic acid?
The IUPAC name of 2-(1-cyclopentylethylamino)-3-nitrobenzoic acid (CID 115932445) is 2-(1-cyclopentylethylamino)-3-nitrobenzoic acid.
What is the SMILES notation for 2-(1-cyclopentylethylamino)-3-nitrobenzoic acid?
The canonical SMILES for 2-(1-cyclopentylethylamino)-3-nitrobenzoic acid is CC(Nc1c(C(=O)O)cccc1[N+](=O)[O-])C1CCCC1.
What is the InChIKey of 2-(1-cyclopentylethylamino)-3-nitrobenzoic acid?
The InChIKey is VNZBQKNHWKDLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9(10-5-2-3-6-10)15-13-11(14(17)18)7-4-8-12(13)16(19)20/h4,7-10,15H,2-3,5-6H2,1H3,(H,17,18).
What are the key properties of 2-(1-cyclopentylethylamino)-3-nitrobenzoic acid?
2-(1-cyclopentylethylamino)-3-nitrobenzoic acid has a molecular weight of 278.31 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopentylethylamino)-3-nitrobenzoic acid is sourced from PubChem (CID 115932445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).