3-[(2-bromo-4-nitroanilino)methyl]pentanoic acid

C12H15BrN2O4 — CID 81073272

IUPAC3-[(2-bromo-4-nitroanilino)methyl]pentanoic acid
SMILESCCC(CNc1ccc([N+](=O)[O-])cc1Br)CC(=O)O
InChIInChI=1S/C12H15BrN2O4/c1-2-8(5-12(16)17)7-14-11-4-3-9(15(18)19)6-10(11)13/h3-4,6,8,14H,2,5,7H2,1H3,(H,16,17)
InChIKeyFOBMZHJXGIRMON-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.27
Rot. Bonds7

About 3-[(2-bromo-4-nitroanilino)methyl]pentanoic acid

3-[(2-bromo-4-nitroanilino)methyl]pentanoic acid (PubChem CID 81073272) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 3-[(2-bromo-4-nitroanilino)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-4-nitroanilino)methyl]pentanoic acid
PubChem CID81073272
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name3-[(2-bromo-4-nitroanilino)methyl]pentanoic acid
SMILESCCC(CNc1ccc([N+](=O)[O-])cc1Br)CC(=O)O
InChIInChI=1S/C12H15BrN2O4/c1-2-8(5-12(16)17)7-14-11-4-3-9(15(18)19)6-10(11)13/h3-4,6,8,14H,2,5,7H2,1H3,(H,16,17)
InChIKeyFOBMZHJXGIRMON-UHFFFAOYSA-N
XLogP3.27
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(2-bromo-4-nitroanilino)methyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-(2-ethylbutyl)-4-nitroaniline
CID 43742267
3-[(2-chloro-4-nitroanilino)methyl]pentanoic acid
CID 81066254
2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline
CID 64598369
2-bromo-N-(2-ethoxypropyl)-4-nitroaniline
CID 115658151
3-[(2-methyl-3-nitroanilino)methyl]pentanoic acid
CID 81066594
3-[(3-fluoro-5-nitroanilino)methyl]pentanoic acid
CID 81066857
N-(2-bromo-4-nitrophenyl)-3-methylbutanamide
CID 4604816
4-(2-bromo-4-nitroanilino)-4-methylpentanoic acid
CID 62043080
2-bromo-N-(3-methylpentan-2-yl)-4-nitroaniline
CID 43742183
2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline
CID 114111392
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237
3-methyl-4-(2-methyl-5-nitroanilino)butanoic acid
CID 81065260

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-nitroanilino)methyl]pentanoic acid?
The IUPAC name of 3-[(2-bromo-4-nitroanilino)methyl]pentanoic acid (CID 81073272) is 3-[(2-bromo-4-nitroanilino)methyl]pentanoic acid.
What is the SMILES notation for 3-[(2-bromo-4-nitroanilino)methyl]pentanoic acid?
The canonical SMILES for 3-[(2-bromo-4-nitroanilino)methyl]pentanoic acid is CCC(CNc1ccc([N+](=O)[O-])cc1Br)CC(=O)O.
What is the InChIKey of 3-[(2-bromo-4-nitroanilino)methyl]pentanoic acid?
The InChIKey is FOBMZHJXGIRMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-2-8(5-12(16)17)7-14-11-4-3-9(15(18)19)6-10(11)13/h3-4,6,8,14H,2,5,7H2,1H3,(H,16,17).
What are the key properties of 3-[(2-bromo-4-nitroanilino)methyl]pentanoic acid?
3-[(2-bromo-4-nitroanilino)methyl]pentanoic acid has a molecular weight of 331.17 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-nitroanilino)methyl]pentanoic acid is sourced from PubChem (CID 81073272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).