3-[(2-bromoacetyl)amino]-2-methylbenzoic acid

C10H10BrNO3 — CID 63679679

IUPAC3-[(2-bromoacetyl)amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)CBr)cccc1C(=O)O
InChIInChI=1S/C10H10BrNO3/c1-6-7(10(14)15)3-2-4-8(6)12-9(13)5-11/h2-4H,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyFREAJMFUVYBJDV-UHFFFAOYSA-N
MW272.10 g/mol
LogP2.03
Rot. Bonds3

About 3-[(2-bromoacetyl)amino]-2-methylbenzoic acid

3-[(2-bromoacetyl)amino]-2-methylbenzoic acid (PubChem CID 63679679) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is 3-[(2-bromoacetyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2-bromoacetyl)amino]-2-methylbenzoic acid
PubChem CID63679679
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Name3-[(2-bromoacetyl)amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)CBr)cccc1C(=O)O
InChIInChI=1S/C10H10BrNO3/c1-6-7(10(14)15)3-2-4-8(6)12-9(13)5-11/h2-4H,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyFREAJMFUVYBJDV-UHFFFAOYSA-N
XLogP2.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid
CID 62231492
3-(3,3-dimethylbutanoylamino)-2-methylbenzoic acid
CID 55025823
2-methyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 60842887
3-[[2-(carboxymethoxy)acetyl]amino]-2-methylbenzoic acid
CID 61327665
2-bromo-N-(3-chloro-2-methylphenyl)acetamide
CID 3414721
3-[[2-(4-chlorophenyl)acetyl]amino]-2-methylbenzoic acid
CID 974933
2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]benzoic acid
CID 112602120
2-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylic acid
CID 21152114
2-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 63834812
3-(methoxycarbonylamino)-2-methylbenzoic acid
CID 62947415
3-(2-bromobutanoylamino)-2-methylbenzoic acid
CID 62855570
3-(2-ethylbutanoylamino)-2-methylbenzoic acid
CID 6458658

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromoacetyl)amino]-2-methylbenzoic acid?
The IUPAC name of 3-[(2-bromoacetyl)amino]-2-methylbenzoic acid (CID 63679679) is 3-[(2-bromoacetyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(2-bromoacetyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[(2-bromoacetyl)amino]-2-methylbenzoic acid is Cc1c(NC(=O)CBr)cccc1C(=O)O.
What is the InChIKey of 3-[(2-bromoacetyl)amino]-2-methylbenzoic acid?
The InChIKey is FREAJMFUVYBJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c1-6-7(10(14)15)3-2-4-8(6)12-9(13)5-11/h2-4H,5H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-[(2-bromoacetyl)amino]-2-methylbenzoic acid?
3-[(2-bromoacetyl)amino]-2-methylbenzoic acid has a molecular weight of 272.10 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromoacetyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 63679679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).