3-(3-nitroanilino)cyclopentane-1-carboxylic acid

C12H14N2O4 — CID 66031984

IUPAC3-(3-nitroanilino)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H14N2O4/c15-12(16)8-4-5-10(6-8)13-9-2-1-3-11(7-9)14(17)18/h1-3,7-8,10,13H,4-6H2,(H,15,16)
InChIKeyUHRBXCIMDWOHTF-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.26
Rot. Bonds4

About 3-(3-nitroanilino)cyclopentane-1-carboxylic acid

3-(3-nitroanilino)cyclopentane-1-carboxylic acid (PubChem CID 66031984) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-(3-nitroanilino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-nitroanilino)cyclopentane-1-carboxylic acid
PubChem CID66031984
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name3-(3-nitroanilino)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H14N2O4/c15-12(16)8-4-5-10(6-8)13-9-2-1-3-11(7-9)14(17)18/h1-3,7-8,10,13H,4-6H2,(H,15,16)
InChIKeyUHRBXCIMDWOHTF-UHFFFAOYSA-N
XLogP2.26
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.26
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

2-tert-butyl-4-(3-nitroanilino)piperidine-1-carboxylic acid
CID 174782426
3-[(5-nitropyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid
CID 66031982
3-nitro-N-(3,3,5-trimethylcyclohexyl)aniline
CID 43718007
3-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 115998744
3-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 55146536
3-(3-methoxy-5-nitroanilino)cyclohexane-1-carboxylic acid
CID 80743015
N-methyl-4-[(3-nitrophenyl)carbamoylamino]cyclohexane-1-carboxamide
CID 60600666
(1S,6S)-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 776384
N-[3-(4-bromophenyl)cyclobutyl]-3-nitroaniline
CID 43718064
N-[3-(4-chlorophenyl)cyclobutyl]-3-nitroaniline
CID 43718063
[2-(3-nitroanilino)cyclopentyl]methanol
CID 103703697
3-[(4-nitrophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 66032166

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitroanilino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(3-nitroanilino)cyclopentane-1-carboxylic acid (CID 66031984) is 3-(3-nitroanilino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(3-nitroanilino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(3-nitroanilino)cyclopentane-1-carboxylic acid is O=C(O)C1CCC(Nc2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of 3-(3-nitroanilino)cyclopentane-1-carboxylic acid?
The InChIKey is UHRBXCIMDWOHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c15-12(16)8-4-5-10(6-8)13-9-2-1-3-11(7-9)14(17)18/h1-3,7-8,10,13H,4-6H2,(H,15,16).
What are the key properties of 3-(3-nitroanilino)cyclopentane-1-carboxylic acid?
3-(3-nitroanilino)cyclopentane-1-carboxylic acid has a molecular weight of 250.25 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitroanilino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 66031984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).