4-bromo-2-(2,2-dimethylbut-3-enoylamino)benzoic acid

C13H14BrNO3 — CID 162649140

IUPAC4-bromo-2-(2,2-dimethylbut-3-enoylamino)benzoic acid
SMILESC=CC(C)(C)C(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H14BrNO3/c1-4-13(2,3)12(18)15-10-7-8(14)5-6-9(10)11(16)17/h4-7H,1H2,2-3H3,(H,15,18)(H,16,17)
InChIKeyOWYAZUUNYLDSNO-UHFFFAOYSA-N
MW312.16 g/mol
LogP3.30
Rot. Bonds4

About 4-bromo-2-(2,2-dimethylbut-3-enoylamino)benzoic acid

4-bromo-2-(2,2-dimethylbut-3-enoylamino)benzoic acid (PubChem CID 162649140) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 4-bromo-2-(2,2-dimethylbut-3-enoylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(2,2-dimethylbut-3-enoylamino)benzoic acid
PubChem CID162649140
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name4-bromo-2-(2,2-dimethylbut-3-enoylamino)benzoic acid
SMILESC=CC(C)(C)C(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H14BrNO3/c1-4-13(2,3)12(18)15-10-7-8(14)5-6-9(10)11(16)17/h4-7H,1H2,2-3H3,(H,15,18)(H,16,17)
InChIKeyOWYAZUUNYLDSNO-UHFFFAOYSA-N
XLogP3.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid
CID 60916642
4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid
CID 61207874
4-bromo-2-(methylamino)benzoic acid
CID 13384102
4-bromo-2-(but-3-en-2-ylamino)benzoic acid
CID 114907517
4-bromo-2-[(5-bromo-2-hydroxybenzoyl)amino]benzoic acid
CID 107729310
4-bromo-2-(3-methylbut-2-enylamino)benzoic acid
CID 56648168
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,2-dimethylbut-3-enamide
CID 122151383
4-bromo-2-[4-(methylamino)butanoylamino]benzoic acid
CID 61160936
4-bromo-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 79181856
4-bromo-2-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 54933050
4-bromo-2-(2,2,2-trifluoroethylamino)benzoic acid
CID 114907208
4-bromo-2-[(2-chloro-4-methylbenzoyl)amino]benzoic acid
CID 106860507

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2,2-dimethylbut-3-enoylamino)benzoic acid?
The IUPAC name of 4-bromo-2-(2,2-dimethylbut-3-enoylamino)benzoic acid (CID 162649140) is 4-bromo-2-(2,2-dimethylbut-3-enoylamino)benzoic acid.
What is the SMILES notation for 4-bromo-2-(2,2-dimethylbut-3-enoylamino)benzoic acid?
The canonical SMILES for 4-bromo-2-(2,2-dimethylbut-3-enoylamino)benzoic acid is C=CC(C)(C)C(=O)Nc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-(2,2-dimethylbut-3-enoylamino)benzoic acid?
The InChIKey is OWYAZUUNYLDSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-4-13(2,3)12(18)15-10-7-8(14)5-6-9(10)11(16)17/h4-7H,1H2,2-3H3,(H,15,18)(H,16,17).
What are the key properties of 4-bromo-2-(2,2-dimethylbut-3-enoylamino)benzoic acid?
4-bromo-2-(2,2-dimethylbut-3-enoylamino)benzoic acid has a molecular weight of 312.16 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,2-dimethylbut-3-enoylamino)benzoic acid is sourced from PubChem (CID 162649140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).