1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid

C13H14BrFN2O4 — CID 115433287

IUPAC1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(CNc2cc(F)c(Br)cc2[N+](=O)[O-])CCCC1
InChIInChI=1S/C13H14BrFN2O4/c14-8-5-11(17(20)21)10(6-9(8)15)16-7-13(12(18)19)3-1-2-4-13/h5-6,16H,1-4,7H2,(H,18,19)
InChIKeyJICZJJNOKYDOTH-UHFFFAOYSA-N
MW361.17 g/mol
LogP3.55
Rot. Bonds5

About 1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid

1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid (PubChem CID 115433287) has the molecular formula C13H14BrFN2O4 and a molecular weight of 361.17 g/mol. Its IUPAC name is 1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
PubChem CID115433287
Molecular FormulaC13H14BrFN2O4
Molecular Weight361.17 g/mol
Exact Mass360.01
IUPAC Name1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(CNc2cc(F)c(Br)cc2[N+](=O)[O-])CCCC1
InChIInChI=1S/C13H14BrFN2O4/c14-8-5-11(17(20)21)10(6-9(8)15)16-7-13(12(18)19)3-1-2-4-13/h5-6,16H,1-4,7H2,(H,18,19)
InChIKeyJICZJJNOKYDOTH-UHFFFAOYSA-N
XLogP3.55
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.17
LogP ≤ 53.55
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-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 66110483
1-[(5-chloro-4-fluoro-2-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 114089190
1-[(5-methyl-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433281
1-[(2-fluoro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433256
1-(5-bromo-4-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 116736603
1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436204
1-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436134
1-[(4-iodo-2-nitroanilino)methyl]cyclobutane-1-carboxylic acid
CID 113311123
2-[1-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol
CID 114757084
1-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115433261
2-(4-bromo-5-fluoro-2-nitroanilino)-N,N-dimethylacetamide
CID 66110858
[1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexyl]methanol
CID 103967307

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid (CID 115433287) is 1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid is O=C(O)C1(CNc2cc(F)c(Br)cc2[N+](=O)[O-])CCCC1.
What is the InChIKey of 1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is JICZJJNOKYDOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O4/c14-8-5-11(17(20)21)10(6-9(8)15)16-7-13(12(18)19)3-1-2-4-13/h5-6,16H,1-4,7H2,(H,18,19).
What are the key properties of 1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid?
1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 361.17 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 115433287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).