3-(2-bromobutanoylamino)-2-methylbenzoic acid

C12H14BrNO3 — CID 62855570

IUPAC3-(2-bromobutanoylamino)-2-methylbenzoic acid
SMILESCCC(Br)C(=O)Nc1cccc(C(=O)O)c1C
InChIInChI=1S/C12H14BrNO3/c1-3-9(13)11(15)14-10-6-4-5-8(7(10)2)12(16)17/h4-6,9H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyOMHJJPGMAPKVMK-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.81
Rot. Bonds4

About 3-(2-bromobutanoylamino)-2-methylbenzoic acid

3-(2-bromobutanoylamino)-2-methylbenzoic acid (PubChem CID 62855570) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 3-(2-bromobutanoylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(2-bromobutanoylamino)-2-methylbenzoic acid
PubChem CID62855570
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name3-(2-bromobutanoylamino)-2-methylbenzoic acid
SMILESCCC(Br)C(=O)Nc1cccc(C(=O)O)c1C
InChIInChI=1S/C12H14BrNO3/c1-3-9(13)11(15)14-10-6-4-5-8(7(10)2)12(16)17/h4-6,9H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyOMHJJPGMAPKVMK-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': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethylbutanoylamino)-2-methylbenzoic acid
CID 6458658
3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid
CID 43695905
3-(2-carboxypropanoylamino)-2-methylbenzoic acid
CID 114898046
2-(2-bromobutanoylamino)benzamide
CID 23323526
3-[(2-bromoacetyl)amino]-2-methylbenzoic acid
CID 63679679
methyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate
CID 92864132
3-(2,2-dimethylbutanoylamino)-2-methylbenzoic acid
CID 62947405
3-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-methylbenzoic acid
CID 15670155
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylbenzoic acid
CID 61153924
3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid
CID 62231492
3-(2,2-difluoroethylcarbamoylamino)-2-methylbenzoic acid
CID 115408111
3-[2-(carbamoylamino)propanoylamino]-2-methylbenzoic acid
CID 62948566

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromobutanoylamino)-2-methylbenzoic acid?
The IUPAC name of 3-(2-bromobutanoylamino)-2-methylbenzoic acid (CID 62855570) is 3-(2-bromobutanoylamino)-2-methylbenzoic acid.
What is the SMILES notation for 3-(2-bromobutanoylamino)-2-methylbenzoic acid?
The canonical SMILES for 3-(2-bromobutanoylamino)-2-methylbenzoic acid is CCC(Br)C(=O)Nc1cccc(C(=O)O)c1C.
What is the InChIKey of 3-(2-bromobutanoylamino)-2-methylbenzoic acid?
The InChIKey is OMHJJPGMAPKVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-3-9(13)11(15)14-10-6-4-5-8(7(10)2)12(16)17/h4-6,9H,3H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-(2-bromobutanoylamino)-2-methylbenzoic acid?
3-(2-bromobutanoylamino)-2-methylbenzoic 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 3-(2-bromobutanoylamino)-2-methylbenzoic acid is sourced from PubChem (CID 62855570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).