2-(2-bromo-4-nitroanilino)cyclopentane-1-carboxylic acid

C12H13BrN2O4 — CID 64818204

IUPAC2-(2-bromo-4-nitroanilino)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H13BrN2O4/c13-9-6-7(15(18)19)4-5-11(9)14-10-3-1-2-8(10)12(16)17/h4-6,8,10,14H,1-3H2,(H,16,17)
InChIKeyAQZGCXDUBXIGRN-UHFFFAOYSA-N
MW329.15 g/mol
LogP3.02
Rot. Bonds4

About 2-(2-bromo-4-nitroanilino)cyclopentane-1-carboxylic acid

2-(2-bromo-4-nitroanilino)cyclopentane-1-carboxylic acid (PubChem CID 64818204) has the molecular formula C12H13BrN2O4 and a molecular weight of 329.15 g/mol. Its IUPAC name is 2-(2-bromo-4-nitroanilino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-bromo-4-nitroanilino)cyclopentane-1-carboxylic acid
PubChem CID64818204
Molecular FormulaC12H13BrN2O4
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Name2-(2-bromo-4-nitroanilino)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H13BrN2O4/c13-9-6-7(15(18)19)4-5-11(9)14-10-3-1-2-8(10)12(16)17/h4-6,8,10,14H,1-3H2,(H,16,17)
InChIKeyAQZGCXDUBXIGRN-UHFFFAOYSA-N
XLogP3.02
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 53.02
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-(2-bromo-4-nitroanilino)cyclohexan-1-ol
CID 55063752
[2-(2-bromo-4-nitroanilino)cyclohexyl]methanol
CID 106362304
2-bromo-N-cyclopentyl-4-nitroaniline
CID 2767819
2-bromo-N-(3-methylcyclohexyl)-4-nitroaniline
CID 43742254
2-(2,4-dibromoanilino)cyclobutane-1-carboxylic acid
CID 103247268
2-[(2-fluoro-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 64814525
2-(5-bromo-2-cyanoanilino)cyclopentane-1-carboxylic acid
CID 114901056
2-[(3-nitro-4-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 64815877
2-[[(1S,2S)-2-methylcyclohexyl]amino]-5-nitrobenzoic acid
CID 29036587
N-(2-bromo-4-nitrophenyl)-2-(cyclopentylamino)acetamide
CID 60647189
2-(3-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 64815498
2-[(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 64813950

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-nitroanilino)cyclopentane-1-carboxylic acid?
The IUPAC name of 2-(2-bromo-4-nitroanilino)cyclopentane-1-carboxylic acid (CID 64818204) is 2-(2-bromo-4-nitroanilino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(2-bromo-4-nitroanilino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(2-bromo-4-nitroanilino)cyclopentane-1-carboxylic acid is O=C(O)C1CCCC1Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-(2-bromo-4-nitroanilino)cyclopentane-1-carboxylic acid?
The InChIKey is AQZGCXDUBXIGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O4/c13-9-6-7(15(18)19)4-5-11(9)14-10-3-1-2-8(10)12(16)17/h4-6,8,10,14H,1-3H2,(H,16,17).
What are the key properties of 2-(2-bromo-4-nitroanilino)cyclopentane-1-carboxylic acid?
2-(2-bromo-4-nitroanilino)cyclopentane-1-carboxylic acid has a molecular weight of 329.15 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-nitroanilino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 64818204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).