2-(2-bromo-N-methyl-4-nitroanilino)propanoic acid

C10H11BrN2O4 — CID 62637932

IUPAC2-(2-bromo-N-methyl-4-nitroanilino)propanoic acid
SMILESCC(C(=O)O)N(C)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C10H11BrN2O4/c1-6(10(14)15)12(2)9-4-3-7(13(16)17)5-8(9)11/h3-6H,1-2H3,(H,14,15)
InChIKeyLXVKUXRRFGKYBJ-UHFFFAOYSA-N
MW303.11 g/mol
LogP2.27
Rot. Bonds4

About 2-(2-bromo-N-methyl-4-nitroanilino)propanoic acid

2-(2-bromo-N-methyl-4-nitroanilino)propanoic acid (PubChem CID 62637932) has the molecular formula C10H11BrN2O4 and a molecular weight of 303.11 g/mol. Its IUPAC name is 2-(2-bromo-N-methyl-4-nitroanilino)propanoic acid.

Molecular Properties

Compound Name2-(2-bromo-N-methyl-4-nitroanilino)propanoic acid
PubChem CID62637932
Molecular FormulaC10H11BrN2O4
Molecular Weight303.11 g/mol
Exact Mass301.99
IUPAC Name2-(2-bromo-N-methyl-4-nitroanilino)propanoic acid
SMILESCC(C(=O)O)N(C)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C10H11BrN2O4/c1-6(10(14)15)12(2)9-4-3-7(13(16)17)5-8(9)11/h3-6H,1-2H3,(H,14,15)
InChIKeyLXVKUXRRFGKYBJ-UHFFFAOYSA-N
XLogP2.27
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 52.27
H-Bond Donors ≤ 51
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-[(2-bromo-4-nitrobenzoyl)-methylamino]propanoic acid
CID 119359212
2-(N,4-dimethyl-2-nitroanilino)propanoic acid
CID 62637384
2-(N-methyl-2-nitro-4-sulfamoylanilino)propanoic acid
CID 62637022
2-[(2-bromo-4-nitrobenzoyl)-cyclopropylamino]propanoic acid
CID 122067176
2-[(2-chloro-4-nitrobenzoyl)-methylamino]propanoic acid
CID 62627827
2-(2-bromo-N-ethyl-4-nitroanilino)-2-methylpropanoic acid
CID 55123358
(2,4-dinitrophenyl)-methylcarbamic acid
CID 163792600
(2R)-2-[(2-bromo-5-nitrobenzoyl)amino]propanoic acid
CID 78979087
2-(2-bromo-4-nitrophenyl)-4-methylpentanoic acid
CID 104571669
2-bromo-1-(2-bromo-4-nitrophenyl)propan-1-one
CID 131573884
2-[(2-fluoro-4-nitrophenyl)carbamoyl-methylamino]propanoic acid
CID 62637397
2-[(2-chloro-5-nitrophenyl)carbamoyl-methylamino]propanoic acid
CID 62637582

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-N-methyl-4-nitroanilino)propanoic acid?
The IUPAC name of 2-(2-bromo-N-methyl-4-nitroanilino)propanoic acid (CID 62637932) is 2-(2-bromo-N-methyl-4-nitroanilino)propanoic acid.
What is the SMILES notation for 2-(2-bromo-N-methyl-4-nitroanilino)propanoic acid?
The canonical SMILES for 2-(2-bromo-N-methyl-4-nitroanilino)propanoic acid is CC(C(=O)O)N(C)c1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-(2-bromo-N-methyl-4-nitroanilino)propanoic acid?
The InChIKey is LXVKUXRRFGKYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O4/c1-6(10(14)15)12(2)9-4-3-7(13(16)17)5-8(9)11/h3-6H,1-2H3,(H,14,15).
What are the key properties of 2-(2-bromo-N-methyl-4-nitroanilino)propanoic acid?
2-(2-bromo-N-methyl-4-nitroanilino)propanoic acid has a molecular weight of 303.11 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-N-methyl-4-nitroanilino)propanoic acid is sourced from PubChem (CID 62637932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).