3-(4-bromo-2-nitrophenyl)-2-cyclopentylpropanoic acid

C14H16BrNO4 — CID 114382169

IUPAC3-(4-bromo-2-nitrophenyl)-2-cyclopentylpropanoic acid
SMILESO=C(O)C(Cc1ccc(Br)cc1[N+](=O)[O-])C1CCCC1
InChIInChI=1S/C14H16BrNO4/c15-11-6-5-10(13(8-11)16(19)20)7-12(14(17)18)9-3-1-2-4-9/h5-6,8-9,12H,1-4,7H2,(H,17,18)
InChIKeyPABZSTOJZPCAOO-UHFFFAOYSA-N
MW342.19 g/mol
LogP3.79
Rot. Bonds5

About 3-(4-bromo-2-nitrophenyl)-2-cyclopentylpropanoic acid

3-(4-bromo-2-nitrophenyl)-2-cyclopentylpropanoic acid (PubChem CID 114382169) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is 3-(4-bromo-2-nitrophenyl)-2-cyclopentylpropanoic acid.

Molecular Properties

Compound Name3-(4-bromo-2-nitrophenyl)-2-cyclopentylpropanoic acid
PubChem CID114382169
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name3-(4-bromo-2-nitrophenyl)-2-cyclopentylpropanoic acid
SMILESO=C(O)C(Cc1ccc(Br)cc1[N+](=O)[O-])C1CCCC1
InChIInChI=1S/C14H16BrNO4/c15-11-6-5-10(13(8-11)16(19)20)7-12(14(17)18)9-3-1-2-4-9/h5-6,8-9,12H,1-4,7H2,(H,17,18)
InChIKeyPABZSTOJZPCAOO-UHFFFAOYSA-N
XLogP3.79
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene
CID 63353165
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-cyclopentylethanamine
CID 104916362
2-(4-bromo-2-nitroanilino)-2-cyclohexylacetic acid
CID 63500765
3-(2-bromo-4-fluorophenyl)-2-cyclopentylpropanoic acid
CID 112569192
4-bromo-1-(3-chloro-2-methylbutyl)-2-nitrobenzene
CID 114382432
3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one
CID 114381956
1-[(4-bromo-2-nitrophenyl)methyl]cyclopentane-1-carboxylic acid
CID 114382153
2-(4-chloro-2-nitrophenyl)-1-cyclopentylethanamine
CID 112570226
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]propanoic acid
CID 114380687
2-[(4-bromo-2-nitrophenyl)methyl]cycloheptan-1-amine
CID 114381996
4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 21304764
2-[(4-bromo-2-nitrophenyl)methyl]cyclohexan-1-one
CID 114381950

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-nitrophenyl)-2-cyclopentylpropanoic acid?
The IUPAC name of 3-(4-bromo-2-nitrophenyl)-2-cyclopentylpropanoic acid (CID 114382169) is 3-(4-bromo-2-nitrophenyl)-2-cyclopentylpropanoic acid.
What is the SMILES notation for 3-(4-bromo-2-nitrophenyl)-2-cyclopentylpropanoic acid?
The canonical SMILES for 3-(4-bromo-2-nitrophenyl)-2-cyclopentylpropanoic acid is O=C(O)C(Cc1ccc(Br)cc1[N+](=O)[O-])C1CCCC1.
What is the InChIKey of 3-(4-bromo-2-nitrophenyl)-2-cyclopentylpropanoic acid?
The InChIKey is PABZSTOJZPCAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c15-11-6-5-10(13(8-11)16(19)20)7-12(14(17)18)9-3-1-2-4-9/h5-6,8-9,12H,1-4,7H2,(H,17,18).
What are the key properties of 3-(4-bromo-2-nitrophenyl)-2-cyclopentylpropanoic acid?
3-(4-bromo-2-nitrophenyl)-2-cyclopentylpropanoic acid has a molecular weight of 342.19 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-nitrophenyl)-2-cyclopentylpropanoic acid is sourced from PubChem (CID 114382169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).