1-(3-chloro-4-methoxyphenyl)-3-(dimethylamino)prop-2-yn-1-one

C12H12ClNO2 — CID 116825445

IUPAC1-(3-chloro-4-methoxyphenyl)-3-(dimethylamino)prop-2-yn-1-one
SMILESCOc1ccc(C(=O)C#CN(C)C)cc1Cl
InChIInChI=1S/C12H12ClNO2/c1-14(2)7-6-11(15)9-4-5-12(16-3)10(13)8-9/h4-5,8H,1-3H3
InChIKeyPQXKOQBNPKAFHM-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.05
Rot. Bonds2

About 1-(3-chloro-4-methoxyphenyl)-3-(dimethylamino)prop-2-yn-1-one

1-(3-chloro-4-methoxyphenyl)-3-(dimethylamino)prop-2-yn-1-one (PubChem CID 116825445) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-(dimethylamino)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-(dimethylamino)prop-2-yn-1-one
PubChem CID116825445
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-(dimethylamino)prop-2-yn-1-one
SMILESCOc1ccc(C(=O)C#CN(C)C)cc1Cl
InChIInChI=1S/C12H12ClNO2/c1-14(2)7-6-11(15)9-4-5-12(16-3)10(13)8-9/h4-5,8H,1-3H3
InChIKeyPQXKOQBNPKAFHM-UHFFFAOYSA-N
XLogP2.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-yn-1-one
CID 116825514
1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161730
2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249
2-[[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-methylamino]acetamide
CID 62052942
1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one
CID 116830849
4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid
CID 10422570
2-[bis(2-hydroxyethyl)amino]-1-(3-chloro-4-methoxyphenyl)ethanone
CID 62051250
3-[[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-methylamino]butanenitrile
CID 63223438
(2S)-2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one
CID 93257982
2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one
CID 43144155
1-(3-chloro-4-methoxyphenyl)-2-phenylethanone
CID 18756159
2-(3-chloro-4-methoxyphenyl)-N,N-diethyl-2-oxoacetamide
CID 94279895

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(dimethylamino)prop-2-yn-1-one?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(dimethylamino)prop-2-yn-1-one (CID 116825445) is 1-(3-chloro-4-methoxyphenyl)-3-(dimethylamino)prop-2-yn-1-one.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-(dimethylamino)prop-2-yn-1-one?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-(dimethylamino)prop-2-yn-1-one is COc1ccc(C(=O)C#CN(C)C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-(dimethylamino)prop-2-yn-1-one?
The InChIKey is PQXKOQBNPKAFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-14(2)7-6-11(15)9-4-5-12(16-3)10(13)8-9/h4-5,8H,1-3H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-(dimethylamino)prop-2-yn-1-one?
1-(3-chloro-4-methoxyphenyl)-3-(dimethylamino)prop-2-yn-1-one has a molecular weight of 237.69 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-(dimethylamino)prop-2-yn-1-one is sourced from PubChem (CID 116825445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).