2-[(4-bromo-3-nitrophenyl)carbamoyl-methylamino]propanoic acid

C11H12BrN3O5 — CID 79767782

IUPAC2-[(4-bromo-3-nitrophenyl)carbamoyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)Nc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12BrN3O5/c1-6(10(16)17)14(2)11(18)13-7-3-4-8(12)9(5-7)15(19)20/h3-6H,1-2H3,(H,13,18)(H,16,17)
InChIKeyPLRLAVSLDDMVFN-UHFFFAOYSA-N
MW346.14 g/mol
LogP2.29
Rot. Bonds4

About 2-[(4-bromo-3-nitrophenyl)carbamoyl-methylamino]propanoic acid

2-[(4-bromo-3-nitrophenyl)carbamoyl-methylamino]propanoic acid (PubChem CID 79767782) has the molecular formula C11H12BrN3O5 and a molecular weight of 346.14 g/mol. Its IUPAC name is 2-[(4-bromo-3-nitrophenyl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-nitrophenyl)carbamoyl-methylamino]propanoic acid
PubChem CID79767782
Molecular FormulaC11H12BrN3O5
Molecular Weight346.14 g/mol
Exact Mass345.00
IUPAC Name2-[(4-bromo-3-nitrophenyl)carbamoyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)Nc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12BrN3O5/c1-6(10(16)17)14(2)11(18)13-7-3-4-8(12)9(5-7)15(19)20/h3-6H,1-2H3,(H,13,18)(H,16,17)
InChIKeyPLRLAVSLDDMVFN-UHFFFAOYSA-N
XLogP2.29
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.14
LogP ≤ 52.29
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

N-(4-bromo-3-nitrophenyl)-2-chloropropanamide
CID 79768319
propan-2-yl N-(4-bromo-3-nitrophenyl)carbamate
CID 116656691
methyl N-(4-bromo-3-nitrophenyl)carbamate
CID 116656693
(2S)-2-[methyl(phenylcarbamoyl)amino]propanoic acid
CID 71355606
2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid
CID 107576330
N-(4-bromo-3-nitrophenyl)-2-methyl-2-(methylamino)propanamide
CID 79768002
2-[2,3-dihydro-1H-inden-5-ylcarbamoyl(methyl)amino]propanoic acid
CID 62638284
6-(4-bromo-3-nitroanilino)-6-oxohexanoic acid
CID 79767512
2-[(2-fluoro-4-nitrophenyl)carbamoyl-methylamino]propanoic acid
CID 62637397
2-[(2-chloro-5-nitrophenyl)carbamoyl-methylamino]propanoic acid
CID 62637582
4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide
CID 26575484
N-(4-bromo-3-nitrophenyl)-2-ethoxyacetamide
CID 79767714

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-nitrophenyl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 2-[(4-bromo-3-nitrophenyl)carbamoyl-methylamino]propanoic acid (CID 79767782) is 2-[(4-bromo-3-nitrophenyl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(4-bromo-3-nitrophenyl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(4-bromo-3-nitrophenyl)carbamoyl-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)Nc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-bromo-3-nitrophenyl)carbamoyl-methylamino]propanoic acid?
The InChIKey is PLRLAVSLDDMVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O5/c1-6(10(16)17)14(2)11(18)13-7-3-4-8(12)9(5-7)15(19)20/h3-6H,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 2-[(4-bromo-3-nitrophenyl)carbamoyl-methylamino]propanoic acid?
2-[(4-bromo-3-nitrophenyl)carbamoyl-methylamino]propanoic acid has a molecular weight of 346.14 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-nitrophenyl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 79767782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).