2-(5-bromo-2-nitroanilino)-3-methylbutanoic acid

C11H13BrN2O4 — CID 65341434

IUPAC2-(5-bromo-2-nitroanilino)-3-methylbutanoic acid
SMILESCC(C)C(Nc1cc(Br)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H13BrN2O4/c1-6(2)10(11(15)16)13-8-5-7(12)3-4-9(8)14(17)18/h3-6,10,13H,1-2H3,(H,15,16)
InChIKeySTWOFLVLAWLNBA-UHFFFAOYSA-N
MW317.14 g/mol
LogP2.88
Rot. Bonds5

About 2-(5-bromo-2-nitroanilino)-3-methylbutanoic acid

2-(5-bromo-2-nitroanilino)-3-methylbutanoic acid (PubChem CID 65341434) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is 2-(5-bromo-2-nitroanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(5-bromo-2-nitroanilino)-3-methylbutanoic acid
PubChem CID65341434
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name2-(5-bromo-2-nitroanilino)-3-methylbutanoic acid
SMILESCC(C)C(Nc1cc(Br)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H13BrN2O4/c1-6(2)10(11(15)16)13-8-5-7(12)3-4-9(8)14(17)18/h3-6,10,13H,1-2H3,(H,15,16)
InChIKeySTWOFLVLAWLNBA-UHFFFAOYSA-N
XLogP2.88
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 52.88
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

(2S)-2-(4-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 93310217
methyl 2-(5-bromo-2-nitroanilino)-3-methylbutanoate
CID 65341391
2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid
CID 66112410
3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid
CID 65341666
2-(4-iodo-2-nitroanilino)-3-methylbutanoic acid
CID 66064266
2-(5-bromo-2-nitroanilino)-N-ethylpropanamide
CID 65341502
5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid
CID 104683151
(2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide
CID 97327394
5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline
CID 65341920
3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-nitrobenzamide
CID 106345938
2-(5-fluoro-2-nitroanilino)-3-methylbutanamide
CID 106346093
(2R)-3-methyl-2-[2-nitro-4-(propan-2-ylcarbamoyl)anilino]butanoic acid
CID 122050918

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-nitroanilino)-3-methylbutanoic acid?
The IUPAC name of 2-(5-bromo-2-nitroanilino)-3-methylbutanoic acid (CID 65341434) is 2-(5-bromo-2-nitroanilino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(5-bromo-2-nitroanilino)-3-methylbutanoic acid?
The canonical SMILES for 2-(5-bromo-2-nitroanilino)-3-methylbutanoic acid is CC(C)C(Nc1cc(Br)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(5-bromo-2-nitroanilino)-3-methylbutanoic acid?
The InChIKey is STWOFLVLAWLNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c1-6(2)10(11(15)16)13-8-5-7(12)3-4-9(8)14(17)18/h3-6,10,13H,1-2H3,(H,15,16).
What are the key properties of 2-(5-bromo-2-nitroanilino)-3-methylbutanoic acid?
2-(5-bromo-2-nitroanilino)-3-methylbutanoic acid has a molecular weight of 317.14 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-nitroanilino)-3-methylbutanoic acid is sourced from PubChem (CID 65341434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).