4-amino-2-(2-methylprop-2-enoyl)benzoic acid

C11H11NO3 — CID 18349365

IUPAC4-amino-2-(2-methylprop-2-enoyl)benzoic acid
SMILESC=C(C)C(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C11H11NO3/c1-6(2)10(13)9-5-7(12)3-4-8(9)11(14)15/h3-5H,1,12H2,2H3,(H,14,15)
InChIKeyZYRGOLMUMBIYLP-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.73
Rot. Bonds3

About 4-amino-2-(2-methylprop-2-enoyl)benzoic acid

4-amino-2-(2-methylprop-2-enoyl)benzoic acid (PubChem CID 18349365) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 4-amino-2-(2-methylprop-2-enoyl)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(2-methylprop-2-enoyl)benzoic acid
PubChem CID18349365
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name4-amino-2-(2-methylprop-2-enoyl)benzoic acid
SMILESC=C(C)C(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C11H11NO3/c1-6(2)10(13)9-5-7(12)3-4-8(9)11(14)15/h3-5H,1,12H2,2H3,(H,14,15)
InChIKeyZYRGOLMUMBIYLP-UHFFFAOYSA-N
XLogP1.73
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2,4-diamino-5-(2-methylprop-2-enoyl)phenyl]-2-methylprop-2-en-1-one
CID 19760770
4-aminobenzoic acid;4-aminophthalic acid
CID 69300442
4-amino-2-(5-amino-2-carboxyphenyl)benzoic acid
CID 22096985
5-amino-2-hydroxybenzoic acid;methanol
CID 143451983
4-amino-2-benzoylbenzoic acid
CID 21494601
3-ethyl-4-(2-methylprop-2-enoyl)phthalic acid
CID 141386478
bis(5-amino-2-(4-amino-2-carboxyphenyl)benzoic acid);hydrate
CID 174768494
4-amino-2-prop-2-enoxycarbonylbenzoic acid
CID 54562538
2-acetyloxy-5-aminobenzoic acid
CID 13140652
(5-amino-2-carboxyphenyl)mercury
CID 3029231
4-amino-2-hydroxybenzoic acid;dihydrochloride
CID 140557780
bis(2-methylprop-2-enamide);phthalic acid
CID 161166045

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-methylprop-2-enoyl)benzoic acid?
The IUPAC name of 4-amino-2-(2-methylprop-2-enoyl)benzoic acid (CID 18349365) is 4-amino-2-(2-methylprop-2-enoyl)benzoic acid.
What is the SMILES notation for 4-amino-2-(2-methylprop-2-enoyl)benzoic acid?
The canonical SMILES for 4-amino-2-(2-methylprop-2-enoyl)benzoic acid is C=C(C)C(=O)c1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-(2-methylprop-2-enoyl)benzoic acid?
The InChIKey is ZYRGOLMUMBIYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-6(2)10(13)9-5-7(12)3-4-8(9)11(14)15/h3-5H,1,12H2,2H3,(H,14,15).
What are the key properties of 4-amino-2-(2-methylprop-2-enoyl)benzoic acid?
4-amino-2-(2-methylprop-2-enoyl)benzoic acid has a molecular weight of 205.21 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-methylprop-2-enoyl)benzoic acid is sourced from PubChem (CID 18349365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).