1-(5-bromo-2-nitroanilino)cyclopentane-1-carboxylic acid

C12H13BrN2O4 — CID 65341991

IUPAC1-(5-bromo-2-nitroanilino)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Nc2cc(Br)ccc2[N+](=O)[O-])CCCC1
InChIInChI=1S/C12H13BrN2O4/c13-8-3-4-10(15(18)19)9(7-8)14-12(11(16)17)5-1-2-6-12/h3-4,7,14H,1-2,5-6H2,(H,16,17)
InChIKeyOGOCDSVYIXPZOR-UHFFFAOYSA-N
MW329.15 g/mol
LogP3.17
Rot. Bonds4

About 1-(5-bromo-2-nitroanilino)cyclopentane-1-carboxylic acid

1-(5-bromo-2-nitroanilino)cyclopentane-1-carboxylic acid (PubChem CID 65341991) has the molecular formula C12H13BrN2O4 and a molecular weight of 329.15 g/mol. Its IUPAC name is 1-(5-bromo-2-nitroanilino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2-nitroanilino)cyclopentane-1-carboxylic acid
PubChem CID65341991
Molecular FormulaC12H13BrN2O4
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Name1-(5-bromo-2-nitroanilino)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Nc2cc(Br)ccc2[N+](=O)[O-])CCCC1
InChIInChI=1S/C12H13BrN2O4/c13-8-3-4-10(15(18)19)9(7-8)14-12(11(16)17)5-1-2-6-12/h3-4,7,14H,1-2,5-6H2,(H,16,17)
InChIKeyOGOCDSVYIXPZOR-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
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

1-(5-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 115469344
[1-(5-bromo-2-nitroanilino)cyclohexyl]methanol
CID 65343189
1-(5-bromo-4-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 116736603
1-(4-bromo-2-cyanoanilino)cycloheptane-1-carboxylic acid
CID 114890032
1-(4-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid
CID 114890030
1-(4-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 61291030
1-[5-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
CID 107285468
[4-(5-bromo-2-nitroanilino)oxan-4-yl]methanol
CID 106299516
1-(5-bromo-2-carbamoylanilino)cyclobutane-1-carboxylic acid
CID 114901144
1-[(5-bromo-2-nitroanilino)methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 133388933
1-(4-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid
CID 114890162
[1-(4-bromo-2-nitroanilino)cyclopentyl]methanol
CID 62518867

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-nitroanilino)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(5-bromo-2-nitroanilino)cyclopentane-1-carboxylic acid (CID 65341991) is 1-(5-bromo-2-nitroanilino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2-nitroanilino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2-nitroanilino)cyclopentane-1-carboxylic acid is O=C(O)C1(Nc2cc(Br)ccc2[N+](=O)[O-])CCCC1.
What is the InChIKey of 1-(5-bromo-2-nitroanilino)cyclopentane-1-carboxylic acid?
The InChIKey is OGOCDSVYIXPZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O4/c13-8-3-4-10(15(18)19)9(7-8)14-12(11(16)17)5-1-2-6-12/h3-4,7,14H,1-2,5-6H2,(H,16,17).
What are the key properties of 1-(5-bromo-2-nitroanilino)cyclopentane-1-carboxylic acid?
1-(5-bromo-2-nitroanilino)cyclopentane-1-carboxylic acid has a molecular weight of 329.15 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-nitroanilino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 65341991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).