4-[(3,3-dimethylcyclopentyl)amino]-2-nitrobenzoic acid

C14H18N2O4 — CID 114547008

IUPAC4-[(3,3-dimethylcyclopentyl)amino]-2-nitrobenzoic acid
SMILESCC1(C)CCC(Nc2ccc(C(=O)O)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H18N2O4/c1-14(2)6-5-10(8-14)15-9-3-4-11(13(17)18)12(7-9)16(19)20/h3-4,7,10,15H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyDWMLFLNRZOMJCH-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.28
Rot. Bonds4

About 4-[(3,3-dimethylcyclopentyl)amino]-2-nitrobenzoic acid

4-[(3,3-dimethylcyclopentyl)amino]-2-nitrobenzoic acid (PubChem CID 114547008) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-[(3,3-dimethylcyclopentyl)amino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(3,3-dimethylcyclopentyl)amino]-2-nitrobenzoic acid
PubChem CID114547008
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name4-[(3,3-dimethylcyclopentyl)amino]-2-nitrobenzoic acid
SMILESCC1(C)CCC(Nc2ccc(C(=O)O)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H18N2O4/c1-14(2)6-5-10(8-14)15-9-3-4-11(13(17)18)12(7-9)16(19)20/h3-4,7,10,15H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyDWMLFLNRZOMJCH-UHFFFAOYSA-N
XLogP3.28
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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

3-[(3,3-dimethylcyclopentyl)amino]-4-nitrobenzoic acid
CID 114541271
5-[(3,3-dimethylcyclopentyl)amino]-2-(trifluoromethyl)benzoic acid
CID 114541248
6-[(3,3-dimethylcyclopentyl)amino]-5-nitropyridine-3-carboxylic acid
CID 114546978
3-bromo-N-(4,4-dimethylcyclohexyl)-4-nitroaniline
CID 82862275
4-(4,4-dimethylcyclohexyl)oxy-2-nitrobenzoic acid
CID 114340766
5-[(3,3-dimethylcyclohexyl)amino]-2-nitrobenzonitrile
CID 115500441
3-chloro-N-(3,3-dimethylcyclopentyl)-4-methylaniline
CID 80692538
2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide
CID 114546706
4-chloro-3-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
CID 81321504
4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-nitrobenzoic acid
CID 106361835
N-(3,3-dimethylcyclopentyl)-2,4-difluoro-5-nitroaniline
CID 80705925
2-chloro-N-(3,3-dimethylcyclopentyl)-4-nitroaniline
CID 80706096

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethylcyclopentyl)amino]-2-nitrobenzoic acid?
The IUPAC name of 4-[(3,3-dimethylcyclopentyl)amino]-2-nitrobenzoic acid (CID 114547008) is 4-[(3,3-dimethylcyclopentyl)amino]-2-nitrobenzoic acid.
What is the SMILES notation for 4-[(3,3-dimethylcyclopentyl)amino]-2-nitrobenzoic acid?
The canonical SMILES for 4-[(3,3-dimethylcyclopentyl)amino]-2-nitrobenzoic acid is CC1(C)CCC(Nc2ccc(C(=O)O)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 4-[(3,3-dimethylcyclopentyl)amino]-2-nitrobenzoic acid?
The InChIKey is DWMLFLNRZOMJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-14(2)6-5-10(8-14)15-9-3-4-11(13(17)18)12(7-9)16(19)20/h3-4,7,10,15H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 4-[(3,3-dimethylcyclopentyl)amino]-2-nitrobenzoic acid?
4-[(3,3-dimethylcyclopentyl)amino]-2-nitrobenzoic acid has a molecular weight of 278.31 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethylcyclopentyl)amino]-2-nitrobenzoic acid is sourced from PubChem (CID 114547008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).