3-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]propanoic acid

C11H12BrN3O5 — CID 104815395

IUPAC3-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]propanoic acid
SMILESCc1cc(Br)c(NC(=O)NCCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrN3O5/c1-6-4-7(12)8(5-9(6)15(19)20)14-11(18)13-3-2-10(16)17/h4-5H,2-3H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyJEYVHODJKWNPNJ-UHFFFAOYSA-N
MW346.14 g/mol
LogP2.26
Rot. Bonds5

About 3-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]propanoic acid

3-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]propanoic acid (PubChem CID 104815395) has the molecular formula C11H12BrN3O5 and a molecular weight of 346.14 g/mol. Its IUPAC name is 3-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]propanoic acid
PubChem CID104815395
Molecular FormulaC11H12BrN3O5
Molecular Weight346.14 g/mol
Exact Mass345.00
IUPAC Name3-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]propanoic acid
SMILESCc1cc(Br)c(NC(=O)NCCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrN3O5/c1-6-4-7(12)8(5-9(6)15(19)20)14-11(18)13-3-2-10(16)17/h4-5H,2-3H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyJEYVHODJKWNPNJ-UHFFFAOYSA-N
XLogP2.26
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.14
LogP ≤ 52.26
H-Bond Donors ≤ 53
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

1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxypropyl)urea
CID 75503857
1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxybutyl)urea
CID 75477163
2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-2-methylpropanoic acid
CID 104815405
(2R)-2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 104815400
N-(2-bromo-4-methyl-5-nitrophenyl)-2-(propylamino)acetamide
CID 104815211
(2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)butanamide
CID 104815291
4-[(2-bromo-4-methyl-5-nitrophenyl)sulfamoyl]butanoic acid
CID 104814757
N-(2-bromo-4-methyl-5-nitrophenyl)-2-cyanoacetamide
CID 113456286
2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide
CID 104815294
(2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide
CID 107570599
3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid
CID 61181043
3-[(2,4-dibromophenyl)carbamoylamino]propanoic acid
CID 54954210

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]propanoic acid (CID 104815395) is 3-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]propanoic acid is Cc1cc(Br)c(NC(=O)NCCC(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]propanoic acid?
The InChIKey is JEYVHODJKWNPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O5/c1-6-4-7(12)8(5-9(6)15(19)20)14-11(18)13-3-2-10(16)17/h4-5H,2-3H2,1H3,(H,16,17)(H2,13,14,18).
What are the key properties of 3-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]propanoic acid?
3-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]propanoic acid has a molecular weight of 346.14 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 104815395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).