3-(2-acetylphenyl)prop-2-enoic acid;hydrochloride

C11H11ClO3 — CID 174578374

IUPAC3-(2-acetylphenyl)prop-2-enoic acid;hydrochloride
SMILESCC(=O)c1ccccc1C=CC(=O)O.Cl
InChIInChI=1S/C11H10O3.ClH/c1-8(12)10-5-3-2-4-9(10)6-7-11(13)14;/h2-7H,1H3,(H,13,14);1H
InChIKeyMXKVAODUNZGJDU-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.41
Rot. Bonds3

About 3-(2-acetylphenyl)prop-2-enoic acid;hydrochloride

3-(2-acetylphenyl)prop-2-enoic acid;hydrochloride (PubChem CID 174578374) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is 3-(2-acetylphenyl)prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name3-(2-acetylphenyl)prop-2-enoic acid;hydrochloride
PubChem CID174578374
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name3-(2-acetylphenyl)prop-2-enoic acid;hydrochloride
SMILESCC(=O)c1ccccc1C=CC(=O)O.Cl
InChIInChI=1S/C11H10O3.ClH/c1-8(12)10-5-3-2-4-9(10)6-7-11(13)14;/h2-7H,1H3,(H,13,14);1H
InChIKeyMXKVAODUNZGJDU-UHFFFAOYSA-N
XLogP2.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(2-chloropropanoyl)phenyl]prop-2-enoic acid
CID 166641799
3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
CID 169461032
1-(2-ethenylphenyl)ethanone;prop-2-enoic acid
CID 175101646
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
(E)-4-(2-benzoylphenyl)but-3-en-2-one
CID 135039520
1-[2-(3-aminoprop-1-enyl)phenyl]ethanone
CID 169463496
3-(2-acetamidophenyl)prop-2-enoic acid
CID 53423741
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
3-[2-(2-phenylethenyl)phenyl]prop-2-enoic acid
CID 70472676
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
3-(2-carboxyethenyl)-2-hydroxybenzoic acid
CID 54227521

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetylphenyl)prop-2-enoic acid;hydrochloride?
The IUPAC name of 3-(2-acetylphenyl)prop-2-enoic acid;hydrochloride (CID 174578374) is 3-(2-acetylphenyl)prop-2-enoic acid;hydrochloride.
What is the SMILES notation for 3-(2-acetylphenyl)prop-2-enoic acid;hydrochloride?
The canonical SMILES for 3-(2-acetylphenyl)prop-2-enoic acid;hydrochloride is CC(=O)c1ccccc1C=CC(=O)O.Cl.
What is the InChIKey of 3-(2-acetylphenyl)prop-2-enoic acid;hydrochloride?
The InChIKey is MXKVAODUNZGJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3.ClH/c1-8(12)10-5-3-2-4-9(10)6-7-11(13)14;/h2-7H,1H3,(H,13,14);1H.
What are the key properties of 3-(2-acetylphenyl)prop-2-enoic acid;hydrochloride?
3-(2-acetylphenyl)prop-2-enoic acid;hydrochloride has a molecular weight of 226.66 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetylphenyl)prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 174578374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).