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

C12H15BrN2O4 — CID 65223967

IUPAC2-[(4-bromo-2-nitroanilino)methyl]pentanoic acid
SMILESCCCC(CNc1ccc(Br)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H15BrN2O4/c1-2-3-8(12(16)17)7-14-10-5-4-9(13)6-11(10)15(18)19/h4-6,8,14H,2-3,7H2,1H3,(H,16,17)
InChIKeyUYAHRTHJCQMBFW-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.27
Rot. Bonds7

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

2-[(4-bromo-2-nitroanilino)methyl]pentanoic acid (PubChem CID 65223967) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-[(4-bromo-2-nitroanilino)methyl]pentanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-nitroanilino)methyl]pentanoic acid
PubChem CID65223967
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name2-[(4-bromo-2-nitroanilino)methyl]pentanoic acid
SMILESCCCC(CNc1ccc(Br)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H15BrN2O4/c1-2-3-8(12(16)17)7-14-10-5-4-9(13)6-11(10)15(18)19/h4-6,8,14H,2-3,7H2,1H3,(H,16,17)
InChIKeyUYAHRTHJCQMBFW-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'}

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Related Compounds

2-[(4-methoxy-2-nitroanilino)methyl]pentanoic acid
CID 65224121
2-[(2-nitroanilino)methyl]butanoic acid
CID 65226735
3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid
CID 65341666
2-[(4-chloro-2-nitroanilino)methyl]-4,4-dimethylpentanoic acid
CID 107474966
2-[(4-bromo-2-cyanoanilino)methyl]butanoic acid
CID 114890154
N'-(4-bromo-2-nitrophenyl)-2-propan-2-ylpropane-1,3-diamine
CID 107441802
(2S)-2-(4-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 93310217
2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
CID 112648651
3-(4-bromo-2-nitroanilino)-2,2-dimethylpropanamide
CID 103620231
2-[[(2-nitrobenzoyl)amino]methyl]pentanoic acid
CID 65218323
N-(4-bromo-2-nitrophenyl)-3-chloro-2-methylpropanamide
CID 55110433
ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate
CID 142039549

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-nitroanilino)methyl]pentanoic acid?
The IUPAC name of 2-[(4-bromo-2-nitroanilino)methyl]pentanoic acid (CID 65223967) is 2-[(4-bromo-2-nitroanilino)methyl]pentanoic acid.
What is the SMILES notation for 2-[(4-bromo-2-nitroanilino)methyl]pentanoic acid?
The canonical SMILES for 2-[(4-bromo-2-nitroanilino)methyl]pentanoic acid is CCCC(CNc1ccc(Br)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(4-bromo-2-nitroanilino)methyl]pentanoic acid?
The InChIKey is UYAHRTHJCQMBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-2-3-8(12(16)17)7-14-10-5-4-9(13)6-11(10)15(18)19/h4-6,8,14H,2-3,7H2,1H3,(H,16,17).
What are the key properties of 2-[(4-bromo-2-nitroanilino)methyl]pentanoic acid?
2-[(4-bromo-2-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 2-[(4-bromo-2-nitroanilino)methyl]pentanoic acid is sourced from PubChem (CID 65223967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).