4-[(2-bromo-2-methylpropanoyl)amino]phthalic acid

C12H12BrNO5 — CID 102492608

IUPAC4-[(2-bromo-2-methylpropanoyl)amino]phthalic acid
SMILESCC(C)(Br)C(=O)Nc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C12H12BrNO5/c1-12(2,13)11(19)14-6-3-4-7(9(15)16)8(5-6)10(17)18/h3-5H,1-2H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyJHBKMMKNZMSTQB-UHFFFAOYSA-N
MW330.13 g/mol
LogP2.19
Rot. Bonds4

About 4-[(2-bromo-2-methylpropanoyl)amino]phthalic acid

4-[(2-bromo-2-methylpropanoyl)amino]phthalic acid (PubChem CID 102492608) has the molecular formula C12H12BrNO5 and a molecular weight of 330.13 g/mol. Its IUPAC name is 4-[(2-bromo-2-methylpropanoyl)amino]phthalic acid.

Molecular Properties

Compound Name4-[(2-bromo-2-methylpropanoyl)amino]phthalic acid
PubChem CID102492608
Molecular FormulaC12H12BrNO5
Molecular Weight330.13 g/mol
Exact Mass328.99
IUPAC Name4-[(2-bromo-2-methylpropanoyl)amino]phthalic acid
SMILESCC(C)(Br)C(=O)Nc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C12H12BrNO5/c1-12(2,13)11(19)14-6-3-4-7(9(15)16)8(5-6)10(17)18/h3-5H,1-2H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyJHBKMMKNZMSTQB-UHFFFAOYSA-N
XLogP2.19
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.13
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-bromo-2-methylpropanoyl)amino]-2-fluorobenzoic acid
CID 114327952
2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid
CID 115295714
5-(2,2-dimethylpropanoylamino)-2-methylbenzoic acid
CID 63652956
5-[(2-amino-2-methylpropanoyl)amino]-2-methylbenzoic acid
CID 55245402
2-methyl-5-[[2-methyl-2-(methylamino)propanoyl]amino]benzoic acid
CID 63654554
4-(2,2-dimethylbutanoylamino)-2-hydroxybenzoic acid
CID 55102860
2-bromo-5-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid
CID 114032535
5-[(3-amino-2,2-dimethylpropanoyl)amino]-2-methylbenzoic acid
CID 113307660
4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-2-methylbenzoic acid
CID 79812206
4-[(2-bromo-2-methylpropanoyl)amino]benzamide
CID 116816922
2-bromo-N-(3-fluoro-4-methoxyphenyl)-2-methylpropanamide
CID 114327553
2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide
CID 116816927

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-2-methylpropanoyl)amino]phthalic acid?
The IUPAC name of 4-[(2-bromo-2-methylpropanoyl)amino]phthalic acid (CID 102492608) is 4-[(2-bromo-2-methylpropanoyl)amino]phthalic acid.
What is the SMILES notation for 4-[(2-bromo-2-methylpropanoyl)amino]phthalic acid?
The canonical SMILES for 4-[(2-bromo-2-methylpropanoyl)amino]phthalic acid is CC(C)(Br)C(=O)Nc1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-[(2-bromo-2-methylpropanoyl)amino]phthalic acid?
The InChIKey is JHBKMMKNZMSTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO5/c1-12(2,13)11(19)14-6-3-4-7(9(15)16)8(5-6)10(17)18/h3-5H,1-2H3,(H,14,19)(H,15,16)(H,17,18).
What are the key properties of 4-[(2-bromo-2-methylpropanoyl)amino]phthalic acid?
4-[(2-bromo-2-methylpropanoyl)amino]phthalic acid has a molecular weight of 330.13 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-2-methylpropanoyl)amino]phthalic acid is sourced from PubChem (CID 102492608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).