4-(2-bromo-4-nitroanilino)-4-methylpentanoic acid

C12H15BrN2O4 — CID 62043080

IUPAC4-(2-bromo-4-nitroanilino)-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H15BrN2O4/c1-12(2,6-5-11(16)17)14-10-4-3-8(15(18)19)7-9(10)13/h3-4,7,14H,5-6H2,1-2H3,(H,16,17)
InChIKeyNCESXHVDKACKPQ-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.41
Rot. Bonds6

About 4-(2-bromo-4-nitroanilino)-4-methylpentanoic acid

4-(2-bromo-4-nitroanilino)-4-methylpentanoic acid (PubChem CID 62043080) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 4-(2-bromo-4-nitroanilino)-4-methylpentanoic acid.

Molecular Properties

Compound Name4-(2-bromo-4-nitroanilino)-4-methylpentanoic acid
PubChem CID62043080
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name4-(2-bromo-4-nitroanilino)-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H15BrN2O4/c1-12(2,6-5-11(16)17)14-10-4-3-8(15(18)19)7-9(10)13/h3-4,7,14H,5-6H2,1-2H3,(H,16,17)
InChIKeyNCESXHVDKACKPQ-UHFFFAOYSA-N
XLogP3.41
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.41
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

3-[(2-bromo-4-nitrophenyl)carbamoyl-methylamino]propanoic acid
CID 107810910
3-(2-bromo-5-nitroanilino)propanoic acid
CID 82316599
3-[(2-bromo-4-nitroanilino)methyl]pentanoic acid
CID 81073272
3-(2-fluoro-4-nitroanilino)-3-methylbutanoic acid
CID 64700785
4-[(4-cyano-6-nitroquinolin-2-yl)amino]-4-methylpentanoic acid
CID 122059125
3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid
CID 60986663
4-methyl-4-[(3-nitrobenzoyl)amino]pentanoic acid
CID 62043921
3-[(2-bromo-4-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 107810900
4-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119357589
2-methyl-N-(2-methylpentan-2-yl)-4-nitroaniline
CID 113471807
5-(2-bromo-4-nitroanilino)pentanamide
CID 114162448
4-(5-chloro-2-methyl-4-nitroanilino)-4-methylpentanoic acid
CID 115555401

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-nitroanilino)-4-methylpentanoic acid?
The IUPAC name of 4-(2-bromo-4-nitroanilino)-4-methylpentanoic acid (CID 62043080) is 4-(2-bromo-4-nitroanilino)-4-methylpentanoic acid.
What is the SMILES notation for 4-(2-bromo-4-nitroanilino)-4-methylpentanoic acid?
The canonical SMILES for 4-(2-bromo-4-nitroanilino)-4-methylpentanoic acid is CC(C)(CCC(=O)O)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 4-(2-bromo-4-nitroanilino)-4-methylpentanoic acid?
The InChIKey is NCESXHVDKACKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-12(2,6-5-11(16)17)14-10-4-3-8(15(18)19)7-9(10)13/h3-4,7,14H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 4-(2-bromo-4-nitroanilino)-4-methylpentanoic acid?
4-(2-bromo-4-nitroanilino)-4-methylpentanoic acid has a molecular weight of 331.17 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-nitroanilino)-4-methylpentanoic acid is sourced from PubChem (CID 62043080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).