2-(4-bromo-3-nitrobenzoyl)butanoic acid

C11H10BrNO5 — CID 174656966

IUPAC2-(4-bromo-3-nitrobenzoyl)butanoic acid
SMILESCCC(C(=O)O)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10BrNO5/c1-2-7(11(15)16)10(14)6-3-4-8(12)9(5-6)13(17)18/h3-5,7H,2H2,1H3,(H,15,16)
InChIKeyJRRDMXFNVNEKLI-UHFFFAOYSA-N
MW316.11 g/mol
LogP2.65
Rot. Bonds5

About 2-(4-bromo-3-nitrobenzoyl)butanoic acid

2-(4-bromo-3-nitrobenzoyl)butanoic acid (PubChem CID 174656966) has the molecular formula C11H10BrNO5 and a molecular weight of 316.11 g/mol. Its IUPAC name is 2-(4-bromo-3-nitrobenzoyl)butanoic acid.

Molecular Properties

Compound Name2-(4-bromo-3-nitrobenzoyl)butanoic acid
PubChem CID174656966
Molecular FormulaC11H10BrNO5
Molecular Weight316.11 g/mol
Exact Mass314.97
IUPAC Name2-(4-bromo-3-nitrobenzoyl)butanoic acid
SMILESCCC(C(=O)O)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10BrNO5/c1-2-7(11(15)16)10(14)6-3-4-8(12)9(5-6)13(17)18/h3-5,7H,2H2,1H3,(H,15,16)
InChIKeyJRRDMXFNVNEKLI-UHFFFAOYSA-N
XLogP2.65
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.11
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-3-nitrophenyl)propan-1-one
CID 3362692
4-bromo-N-(1-hydroxybutan-2-yl)-3-nitrobenzamide
CID 43419296
2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 43091887
4-bromo-N-(3-ethyl-2-hydroxypentyl)-3-nitrobenzamide
CID 106285005
1-(4-bromo-3-nitrophenyl)-2-(dimethylamino)ethanone
CID 170896011
2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid
CID 43239793
(2S)-2-[(4-bromo-3-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144118
4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide
CID 43430284
4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide
CID 79027938
4-bromo-N,N-dibutyl-3-nitrobenzamide
CID 43244140
(2S)-4-amino-2-[(4-bromo-3-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 61141907
4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-nitrobenzamide
CID 103188589

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-nitrobenzoyl)butanoic acid?
The IUPAC name of 2-(4-bromo-3-nitrobenzoyl)butanoic acid (CID 174656966) is 2-(4-bromo-3-nitrobenzoyl)butanoic acid.
What is the SMILES notation for 2-(4-bromo-3-nitrobenzoyl)butanoic acid?
The canonical SMILES for 2-(4-bromo-3-nitrobenzoyl)butanoic acid is CCC(C(=O)O)C(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-bromo-3-nitrobenzoyl)butanoic acid?
The InChIKey is JRRDMXFNVNEKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO5/c1-2-7(11(15)16)10(14)6-3-4-8(12)9(5-6)13(17)18/h3-5,7H,2H2,1H3,(H,15,16).
What are the key properties of 2-(4-bromo-3-nitrobenzoyl)butanoic acid?
2-(4-bromo-3-nitrobenzoyl)butanoic acid has a molecular weight of 316.11 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-nitrobenzoyl)butanoic acid is sourced from PubChem (CID 174656966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).