1-(4-chloro-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one

C11H12ClNO2 — CID 72789848

IUPAC1-(4-chloro-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)C=CC(=O)c1ccc(Cl)cc1O
InChIInChI=1S/C11H12ClNO2/c1-13(2)6-5-10(14)9-4-3-8(12)7-11(9)15/h3-7,15H,1-2H3
InChIKeyXORRWHWHQWINSH-UHFFFAOYSA-N
MW225.68 g/mol
LogP2.30
Rot. Bonds3

About 1-(4-chloro-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one

1-(4-chloro-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 72789848) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is 1-(4-chloro-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-chloro-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID72789848
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Name1-(4-chloro-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)C=CC(=O)c1ccc(Cl)cc1O
InChIInChI=1S/C11H12ClNO2/c1-13(2)6-5-10(14)9-4-3-8(12)7-11(9)15/h3-7,15H,1-2H3
InChIKeyXORRWHWHQWINSH-UHFFFAOYSA-N
XLogP2.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 171617110
N-[4-[(E)-3-(dimethylamino)prop-2-enoyl]-3-hydroxyphenyl]acetamide
CID 30850442
(E)-3-(dimethylamino)-1-(2,4,5-trichlorophenyl)prop-2-en-1-one
CID 155970268
1-[4-(3-chloropropoxy)-2-hydroxyphenyl]-3-(dimethylamino)prop-2-en-1-one
CID 2766149
(E)-3-(dimethylamino)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one
CID 12535994
(E)-3-(dimethylamino)-1-(4-fluoro-2-hydroxy-3-methylphenyl)prop-2-en-1-one
CID 134891846
(Z)-3-(dimethylamino)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
CID 98338444
(E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-ene-1-thione
CID 134110710
3-(dimethylamino)-1-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 75210946
(E)-3-(4-chloro-2-hydroxyphenyl)-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 175887439
(E)-1-(3-chloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one
CID 19711146
1-(2,5-dichloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one
CID 86070527

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of 1-(4-chloro-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one (CID 72789848) is 1-(4-chloro-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for 1-(4-chloro-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for 1-(4-chloro-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one is CN(C)C=CC(=O)c1ccc(Cl)cc1O.
What is the InChIKey of 1-(4-chloro-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is XORRWHWHQWINSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-13(2)6-5-10(14)9-4-3-8(12)7-11(9)15/h3-7,15H,1-2H3.
What are the key properties of 1-(4-chloro-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one?
1-(4-chloro-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 225.68 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 72789848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).