1-[(4-bromo-2-nitrophenyl)methyl]cyclopentane-1-carboxylic acid

C13H14BrNO4 — CID 114382153

IUPAC1-[(4-bromo-2-nitrophenyl)methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Br)cc2[N+](=O)[O-])CCCC1
InChIInChI=1S/C13H14BrNO4/c14-10-4-3-9(11(7-10)15(18)19)8-13(12(16)17)5-1-2-6-13/h3-4,7H,1-2,5-6,8H2,(H,16,17)
InChIKeyJYJGRYUVVJPLHT-UHFFFAOYSA-N
MW328.16 g/mol
LogP3.54
Rot. Bonds4

About 1-[(4-bromo-2-nitrophenyl)methyl]cyclopentane-1-carboxylic acid

1-[(4-bromo-2-nitrophenyl)methyl]cyclopentane-1-carboxylic acid (PubChem CID 114382153) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is 1-[(4-bromo-2-nitrophenyl)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-2-nitrophenyl)methyl]cyclopentane-1-carboxylic acid
PubChem CID114382153
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name1-[(4-bromo-2-nitrophenyl)methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Br)cc2[N+](=O)[O-])CCCC1
InChIInChI=1S/C13H14BrNO4/c14-10-4-3-9(11(7-10)15(18)19)8-13(12(16)17)5-1-2-6-13/h3-4,7H,1-2,5-6,8H2,(H,16,17)
InChIKeyJYJGRYUVVJPLHT-UHFFFAOYSA-N
XLogP3.54
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 53.54
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

3-[(4-bromo-2-nitrophenyl)methyl]oxolane-3-carboxylic acid
CID 114382157
[1-[(4-bromo-2-nitrophenyl)methyl]cyclohexyl]methanamine
CID 114382765
[1-[(4-bromo-2-nitrophenyl)methyl]cycloheptyl]methanamine
CID 114382779
1-[[(4-bromo-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120543747
1-[(5-chloro-2-nitrophenyl)methyl]cycloheptane-1-carboxylic acid
CID 79555522
1-[(5-fluoro-2-nitrophenyl)methyl]cyclohexane-1-carboxylic acid
CID 62739549
4-bromo-1-[[1-(1-bromoethyl)cyclopropyl]methyl]-2-nitrobenzene
CID 106798641
1-[(4-bromo-2-nitrophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 114382098
2-(4-bromo-2-nitrophenyl)-1-phenylethanone
CID 63198831
3-(4-bromo-2-nitrophenyl)-2-cyclopentylpropanoic acid
CID 114382169
1-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116928808
1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 66023748

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-nitrophenyl)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(4-bromo-2-nitrophenyl)methyl]cyclopentane-1-carboxylic acid (CID 114382153) is 1-[(4-bromo-2-nitrophenyl)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-2-nitrophenyl)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-2-nitrophenyl)methyl]cyclopentane-1-carboxylic acid is O=C(O)C1(Cc2ccc(Br)cc2[N+](=O)[O-])CCCC1.
What is the InChIKey of 1-[(4-bromo-2-nitrophenyl)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is JYJGRYUVVJPLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c14-10-4-3-9(11(7-10)15(18)19)8-13(12(16)17)5-1-2-6-13/h3-4,7H,1-2,5-6,8H2,(H,16,17).
What are the key properties of 1-[(4-bromo-2-nitrophenyl)methyl]cyclopentane-1-carboxylic acid?
1-[(4-bromo-2-nitrophenyl)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 328.16 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-nitrophenyl)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114382153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).