2-(2-bromo-4-nitrophenyl)-4-methylpentanoic acid

C12H14BrNO4 — CID 104571669

IUPAC2-(2-bromo-4-nitrophenyl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H14BrNO4/c1-7(2)5-10(12(15)16)9-4-3-8(14(17)18)6-11(9)13/h3-4,6-7,10H,5H2,1-2H3,(H,15,16)
InChIKeyOIMPJFRTGDAWFI-UHFFFAOYSA-N
MW316.15 g/mol
LogP3.57
Rot. Bonds5

About 2-(2-bromo-4-nitrophenyl)-4-methylpentanoic acid

2-(2-bromo-4-nitrophenyl)-4-methylpentanoic acid (PubChem CID 104571669) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 2-(2-bromo-4-nitrophenyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(2-bromo-4-nitrophenyl)-4-methylpentanoic acid
PubChem CID104571669
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name2-(2-bromo-4-nitrophenyl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H14BrNO4/c1-7(2)5-10(12(15)16)9-4-3-8(14(17)18)6-11(9)13/h3-4,6-7,10H,5H2,1-2H3,(H,15,16)
InChIKeyOIMPJFRTGDAWFI-UHFFFAOYSA-N
XLogP3.57
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 53.57
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

2-(2-fluoro-4-nitrophenyl)-4-methylpentanoic acid
CID 104571746
4-methyl-2-(4-nitro-2-pyridinyl)pentanoic acid
CID 104571672
4-methyl-2-(5-nitro-2-pyridinyl)pentanoic acid
CID 104571787
2-(5-chloro-2-nitrophenyl)-4-methylpentanoic acid
CID 113428036
2-(2-bromo-N-methyl-4-nitroanilino)propanoic acid
CID 62637932
3-(2-bromo-4-nitrophenyl)-4-methyl-N-propylpentan-2-amine
CID 63197434
N-(2-bromo-4-nitrophenyl)-3-methylbutanamide
CID 4604816
3-(2-bromo-4-nitrophenyl)-N-methylpentan-2-amine
CID 63200584
2-(2-iodo-4-nitrophenyl)pentanoic acid
CID 104572013
2-(2-bromo-4-nitrophenyl)propanedinitrile
CID 152983541
2-bromo-1-(2-bromo-4-nitrophenyl)propan-1-one
CID 131573884
2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid
CID 63749513

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-nitrophenyl)-4-methylpentanoic acid?
The IUPAC name of 2-(2-bromo-4-nitrophenyl)-4-methylpentanoic acid (CID 104571669) is 2-(2-bromo-4-nitrophenyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(2-bromo-4-nitrophenyl)-4-methylpentanoic acid?
The canonical SMILES for 2-(2-bromo-4-nitrophenyl)-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-(2-bromo-4-nitrophenyl)-4-methylpentanoic acid?
The InChIKey is OIMPJFRTGDAWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-7(2)5-10(12(15)16)9-4-3-8(14(17)18)6-11(9)13/h3-4,6-7,10H,5H2,1-2H3,(H,15,16).
What are the key properties of 2-(2-bromo-4-nitrophenyl)-4-methylpentanoic acid?
2-(2-bromo-4-nitrophenyl)-4-methylpentanoic acid has a molecular weight of 316.15 g/mol, XLogP of 3.57, 5 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)-4-methylpentanoic acid is sourced from PubChem (CID 104571669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).