2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid

C13H16N2O4 — CID 43213288

IUPAC2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid
SMILESCN(c1ccc([N+](=O)[O-])cc1C(=O)O)C1CCCC1
InChIInChI=1S/C13H16N2O4/c1-14(9-4-2-3-5-9)12-7-6-10(15(18)19)8-11(12)13(16)17/h6-9H,2-5H2,1H3,(H,16,17)
InChIKeyNCZREGUERKNCMV-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.67
Rot. Bonds4

About 2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid

2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid (PubChem CID 43213288) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid
PubChem CID43213288
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid
SMILESCN(c1ccc([N+](=O)[O-])cc1C(=O)O)C1CCCC1
InChIInChI=1S/C13H16N2O4/c1-14(9-4-2-3-5-9)12-7-6-10(15(18)19)8-11(12)13(16)17/h6-9H,2-5H2,1H3,(H,16,17)
InChIKeyNCZREGUERKNCMV-UHFFFAOYSA-N
XLogP2.67
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.67
H-Bond Donors ≤ 51
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'}

Analyze 2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrobenzoic acid
CID 62547322
2-[methyl(oxolan-3-yl)amino]-5-nitrobenzoic acid
CID 82740438
3-[cycloheptyl(methyl)amino]-2-nitrobenzoic acid
CID 115542201
2-[cyclopropyl(2-hydroxyethyl)amino]-5-nitrobenzoic acid
CID 54994781
5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104699642
[2-[cyclopropyl(methyl)amino]-5-nitrophenyl]methanol
CID 43265160
3-[cycloheptyl(methyl)amino]-4-nitrobenzoic acid
CID 82769878
N-methyl-N-(2-methyl-4-nitrophenyl)azepan-4-amine
CID 107173916
2-[1-(dimethylamino)propan-2-yl-ethylamino]-5-nitrobenzoic acid
CID 103189292
1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone
CID 43614140
ethane;1-N-methyl-1-N-(1-methylpiperidin-4-yl)-4-nitrobenzene-1,2-diamine
CID 142061544
1-[2-[cyclobutyl(2-hydroxyethyl)amino]-5-nitrophenyl]ethanone
CID 102863301

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid?
The IUPAC name of 2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid (CID 43213288) is 2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid is CN(c1ccc([N+](=O)[O-])cc1C(=O)O)C1CCCC1.
What is the InChIKey of 2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid?
The InChIKey is NCZREGUERKNCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-14(9-4-2-3-5-9)12-7-6-10(15(18)19)8-11(12)13(16)17/h6-9H,2-5H2,1H3,(H,16,17).
What are the key properties of 2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid?
2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid is sourced from PubChem (CID 43213288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).