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

C11H12BrN3O5 — CID 107810910

IUPAC3-[(2-bromo-4-nitrophenyl)carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H12BrN3O5/c1-14(5-4-10(16)17)11(18)13-9-3-2-7(15(19)20)6-8(9)12/h2-3,6H,4-5H2,1H3,(H,13,18)(H,16,17)
InChIKeyODFNDRBXVPXBDV-UHFFFAOYSA-N
MW346.14 g/mol
LogP2.30
Rot. Bonds5

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

3-[(2-bromo-4-nitrophenyl)carbamoyl-methylamino]propanoic acid (PubChem CID 107810910) has the molecular formula C11H12BrN3O5 and a molecular weight of 346.14 g/mol. Its IUPAC name is 3-[(2-bromo-4-nitrophenyl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-4-nitrophenyl)carbamoyl-methylamino]propanoic acid
PubChem CID107810910
Molecular FormulaC11H12BrN3O5
Molecular Weight346.14 g/mol
Exact Mass345.00
IUPAC Name3-[(2-bromo-4-nitrophenyl)carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H12BrN3O5/c1-14(5-4-10(16)17)11(18)13-9-3-2-7(15(19)20)6-8(9)12/h2-3,6H,4-5H2,1H3,(H,13,18)(H,16,17)
InChIKeyODFNDRBXVPXBDV-UHFFFAOYSA-N
XLogP2.30
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.14
LogP ≤ 52.30
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)methyl-methylamino]propanoic acid
CID 60986663
4-(2-bromo-4-nitroanilino)-4-methylpentanoic acid
CID 62043080
N-(2-bromo-4-nitrophenyl)-2-[butyl(methyl)amino]acetamide
CID 31477713
N-(2-bromo-4-nitrophenyl)-3-methylbutanamide
CID 4604816
1-ethyl-3-(2-hydroxy-5-nitrophenyl)-1-methylurea
CID 107745893
3-[(5-bromo-2-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 107799746
N-(2-bromo-4-nitrophenyl)-3-methylbut-2-enamide
CID 19177492
3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 60989798
3-amino-N-(2-bromo-4-nitrophenyl)butanamide
CID 60841229
(2S)-2-[(2-bromo-4-nitrophenyl)carbamoylamino]propanoic acid
CID 114003684
3-(2-bromo-5-nitroanilino)propanoic acid
CID 82316599
1-ethyl-1-methyl-3-(2-methyl-5-nitrophenyl)urea
CID 113229838

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-nitrophenyl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(2-bromo-4-nitrophenyl)carbamoyl-methylamino]propanoic acid (CID 107810910) is 3-[(2-bromo-4-nitrophenyl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-bromo-4-nitrophenyl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(2-bromo-4-nitrophenyl)carbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 3-[(2-bromo-4-nitrophenyl)carbamoyl-methylamino]propanoic acid?
The InChIKey is ODFNDRBXVPXBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O5/c1-14(5-4-10(16)17)11(18)13-9-3-2-7(15(19)20)6-8(9)12/h2-3,6H,4-5H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 3-[(2-bromo-4-nitrophenyl)carbamoyl-methylamino]propanoic acid?
3-[(2-bromo-4-nitrophenyl)carbamoyl-methylamino]propanoic acid has a molecular weight of 346.14 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-nitrophenyl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 107810910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).