2-[(4-bromo-2-methylphenyl)carbamoyl]butanoic acid

C12H14BrNO3 — CID 56986865

IUPAC2-[(4-bromo-2-methylphenyl)carbamoyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C12H14BrNO3/c1-3-9(12(16)17)11(15)14-10-5-4-8(13)6-7(10)2/h4-6,9H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKWSFFNHZFBZZAY-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.81
Rot. Bonds4

About 2-[(4-bromo-2-methylphenyl)carbamoyl]butanoic acid

2-[(4-bromo-2-methylphenyl)carbamoyl]butanoic acid (PubChem CID 56986865) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 2-[(4-bromo-2-methylphenyl)carbamoyl]butanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-methylphenyl)carbamoyl]butanoic acid
PubChem CID56986865
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name2-[(4-bromo-2-methylphenyl)carbamoyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C12H14BrNO3/c1-3-9(12(16)17)11(15)14-10-5-4-8(13)6-7(10)2/h4-6,9H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKWSFFNHZFBZZAY-UHFFFAOYSA-N
XLogP2.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61181562
(2R)-N-(4-bromo-2-methylphenyl)-2-methylpentanamide
CID 884269
3-[[(4-bromo-2-methylphenyl)carbamoylamino]methyl]pentanoic acid
CID 81073449
(2R)-2-amino-N-(4-bromo-2-methylphenyl)pentanamide
CID 103793966
N-(4-bromo-2-methylphenyl)-2-methylbutanediamide
CID 82124667
N-(4-bromo-2-methylphenyl)-2-(diethylamino)-2-phenylacetamide
CID 56538096
2-[2-(5-bromo-2-methylphenyl)ethylcarbamoyl]butanoic acid
CID 115186061
2-acetamido-N-(4-bromo-2-methylphenyl)propanamide
CID 78768995
(2R)-4-amino-2-[(4-bromo-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825654
3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid
CID 61181043
(2S)-2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 71569333
1-(4-bromo-2-methylphenyl)-3-(2-methylphenyl)urea
CID 108894214

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-methylphenyl)carbamoyl]butanoic acid?
The IUPAC name of 2-[(4-bromo-2-methylphenyl)carbamoyl]butanoic acid (CID 56986865) is 2-[(4-bromo-2-methylphenyl)carbamoyl]butanoic acid.
What is the SMILES notation for 2-[(4-bromo-2-methylphenyl)carbamoyl]butanoic acid?
The canonical SMILES for 2-[(4-bromo-2-methylphenyl)carbamoyl]butanoic acid is CCC(C(=O)O)C(=O)Nc1ccc(Br)cc1C.
What is the InChIKey of 2-[(4-bromo-2-methylphenyl)carbamoyl]butanoic acid?
The InChIKey is KWSFFNHZFBZZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-3-9(12(16)17)11(15)14-10-5-4-8(13)6-7(10)2/h4-6,9H,3H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(4-bromo-2-methylphenyl)carbamoyl]butanoic acid?
2-[(4-bromo-2-methylphenyl)carbamoyl]butanoic acid has a molecular weight of 300.15 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-methylphenyl)carbamoyl]butanoic acid is sourced from PubChem (CID 56986865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).