5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid

C12H15BrN2O4 — CID 104683151

IUPAC5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid
SMILESCC(CCCNc1cc(Br)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H15BrN2O4/c1-8(12(16)17)3-2-6-14-10-7-9(13)4-5-11(10)15(18)19/h4-5,7-8,14H,2-3,6H2,1H3,(H,16,17)
InChIKeyPLPGQHFEXWNFKP-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.27
Rot. Bonds7

About 5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid

5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid (PubChem CID 104683151) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid.

Molecular Properties

Compound Name5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid
PubChem CID104683151
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid
SMILESCC(CCCNc1cc(Br)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H15BrN2O4/c1-8(12(16)17)3-2-6-14-10-7-9(13)4-5-11(10)15(18)19/h4-5,7-8,14H,2-3,6H2,1H3,(H,16,17)
InChIKeyPLPGQHFEXWNFKP-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': 'Aliphatic_long_chain', '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

3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid
CID 65341666
5-(5-methoxy-2-nitroanilino)-2-methylpentanoic acid
CID 104683135
5-(4-fluoro-2-nitroanilino)-2-methylpentanoic acid
CID 113440736
4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 80539498
4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 116736670
methyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate
CID 129386364
N'-(5-bromo-2-nitrophenyl)-1-phenylpropane-1,3-diamine
CID 80505167
3-(5-bromo-2-nitroanilino)-N-tert-butylpropanamide
CID 115714898
2-(5-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 65341434
5-bromo-N-hex-5-ynyl-2-nitroaniline
CID 103780127
1-(5-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 133388787
tert-butyl N-[2-(5-bromo-2-nitroanilino)ethyl]carbamate
CID 66838392

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid?
The IUPAC name of 5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid (CID 104683151) is 5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid.
What is the SMILES notation for 5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid?
The canonical SMILES for 5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid is CC(CCCNc1cc(Br)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid?
The InChIKey is PLPGQHFEXWNFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-8(12(16)17)3-2-6-14-10-7-9(13)4-5-11(10)15(18)19/h4-5,7-8,14H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid?
5-(5-bromo-2-nitroanilino)-2-methylpentanoic 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 5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid is sourced from PubChem (CID 104683151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).