2-[(2-bromo-4-nitrophenyl)methyl]pentanoic acid

C12H14BrNO4 — CID 61130078

IUPAC2-[(2-bromo-4-nitrophenyl)methyl]pentanoic acid
SMILESCCCC(Cc1ccc([N+](=O)[O-])cc1Br)C(=O)O
InChIInChI=1S/C12H14BrNO4/c1-2-3-9(12(15)16)6-8-4-5-10(14(17)18)7-11(8)13/h4-5,7,9H,2-3,6H2,1H3,(H,15,16)
InChIKeyRFBVQNSHGMTBAB-UHFFFAOYSA-N
MW316.15 g/mol
LogP3.40
Rot. Bonds6

About 2-[(2-bromo-4-nitrophenyl)methyl]pentanoic acid

2-[(2-bromo-4-nitrophenyl)methyl]pentanoic acid (PubChem CID 61130078) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 2-[(2-bromo-4-nitrophenyl)methyl]pentanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-nitrophenyl)methyl]pentanoic acid
PubChem CID61130078
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name2-[(2-bromo-4-nitrophenyl)methyl]pentanoic acid
SMILESCCCC(Cc1ccc([N+](=O)[O-])cc1Br)C(=O)O
InChIInChI=1S/C12H14BrNO4/c1-2-3-9(12(15)16)6-8-4-5-10(14(17)18)7-11(8)13/h4-5,7,9H,2-3,6H2,1H3,(H,15,16)
InChIKeyRFBVQNSHGMTBAB-UHFFFAOYSA-N
XLogP3.40
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 53.40
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

ethyl 2-bromo-3-(2-bromo-4-nitrophenyl)propanoate
CID 83197630
1-(2-bromo-4-nitrophenyl)-2-methylpentan-3-one
CID 63548800
dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate
CID 103972427
(2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039906
(2R)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039432
2-[(4-nitrophenyl)methyl]-4-propylpentanedioic acid
CID 70254208
(2-bromo-4-nitrophenyl)methyl-triphenylphosphanium
CID 87899109
3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid
CID 60986663
2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid
CID 61129697
1-(2-bromo-4-nitrophenyl)pentan-3-amine
CID 60791388
(2S)-2-[(2-bromo-5-nitrobenzoyl)amino]pentanoic acid
CID 107564729
3-[(2-bromo-4-nitrophenyl)methyl]-N-propylpentan-2-amine
CID 60999532

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-nitrophenyl)methyl]pentanoic acid?
The IUPAC name of 2-[(2-bromo-4-nitrophenyl)methyl]pentanoic acid (CID 61130078) is 2-[(2-bromo-4-nitrophenyl)methyl]pentanoic acid.
What is the SMILES notation for 2-[(2-bromo-4-nitrophenyl)methyl]pentanoic acid?
The canonical SMILES for 2-[(2-bromo-4-nitrophenyl)methyl]pentanoic acid is CCCC(Cc1ccc([N+](=O)[O-])cc1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromo-4-nitrophenyl)methyl]pentanoic acid?
The InChIKey is RFBVQNSHGMTBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-2-3-9(12(15)16)6-8-4-5-10(14(17)18)7-11(8)13/h4-5,7,9H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 2-[(2-bromo-4-nitrophenyl)methyl]pentanoic acid?
2-[(2-bromo-4-nitrophenyl)methyl]pentanoic acid has a molecular weight of 316.15 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-nitrophenyl)methyl]pentanoic acid is sourced from PubChem (CID 61130078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).