1-[3-acetyl-2-chloro-5-(dimethylamino)phenyl]ethanone

C12H14ClNO2 — CID 15156691

IUPAC1-[3-acetyl-2-chloro-5-(dimethylamino)phenyl]ethanone
SMILESCC(=O)c1cc(N(C)C)cc(C(C)=O)c1Cl
InChIInChI=1S/C12H14ClNO2/c1-7(15)10-5-9(14(3)4)6-11(8(2)16)12(10)13/h5-6H,1-4H3
InChIKeyJCAHZSIFRSWGET-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.81
Rot. Bonds3

About 1-[3-acetyl-2-chloro-5-(dimethylamino)phenyl]ethanone

1-[3-acetyl-2-chloro-5-(dimethylamino)phenyl]ethanone (PubChem CID 15156691) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 1-[3-acetyl-2-chloro-5-(dimethylamino)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-acetyl-2-chloro-5-(dimethylamino)phenyl]ethanone
PubChem CID15156691
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name1-[3-acetyl-2-chloro-5-(dimethylamino)phenyl]ethanone
SMILESCC(=O)c1cc(N(C)C)cc(C(C)=O)c1Cl
InChIInChI=1S/C12H14ClNO2/c1-7(15)10-5-9(14(3)4)6-11(8(2)16)12(10)13/h5-6H,1-4H3
InChIKeyJCAHZSIFRSWGET-UHFFFAOYSA-N
XLogP2.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[2-acetyl-4-(dimethylamino)phenyl]-5-(dimethylamino)phenyl]ethanone
CID 171781093
1-[5-(dimethylamino)-2-methylphenyl]ethanone
CID 54505937
N-[2-acetyl-4-(dimethylamino)phenyl]acetamide
CID 15087824
1-[3,7-bis(dimethylamino)-10H-phenothiazin-1-yl]ethanone
CID 154159109
1-(3-bromo-2-chloro-5-hydroxyphenyl)ethanone
CID 131292987
1-[3-(dimethylamino)-5-fluorophenyl]ethanone
CID 82535454
1-[2-amino-5-[4-(dimethylamino)anilino]phenyl]ethanone
CID 104612418
1-(3-tert-butyl-2,5-dichlorophenyl)ethanone
CID 170078691
3-acetyl-4-chloro-5-methylbenzaldehyde
CID 171003796
3-acetyl-2-chloro-5-methylbenzaldehyde
CID 171003545
1-[5-(dimethylamino)-1H-indol-3-yl]ethanone
CID 82397112
1-(4-chloro-2,3,5-trifluorophenyl)ethanone
CID 117112116

Frequently Asked Questions

What is the IUPAC name of 1-[3-acetyl-2-chloro-5-(dimethylamino)phenyl]ethanone?
The IUPAC name of 1-[3-acetyl-2-chloro-5-(dimethylamino)phenyl]ethanone (CID 15156691) is 1-[3-acetyl-2-chloro-5-(dimethylamino)phenyl]ethanone.
What is the SMILES notation for 1-[3-acetyl-2-chloro-5-(dimethylamino)phenyl]ethanone?
The canonical SMILES for 1-[3-acetyl-2-chloro-5-(dimethylamino)phenyl]ethanone is CC(=O)c1cc(N(C)C)cc(C(C)=O)c1Cl.
What is the InChIKey of 1-[3-acetyl-2-chloro-5-(dimethylamino)phenyl]ethanone?
The InChIKey is JCAHZSIFRSWGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-7(15)10-5-9(14(3)4)6-11(8(2)16)12(10)13/h5-6H,1-4H3.
What are the key properties of 1-[3-acetyl-2-chloro-5-(dimethylamino)phenyl]ethanone?
1-[3-acetyl-2-chloro-5-(dimethylamino)phenyl]ethanone has a molecular weight of 239.70 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-acetyl-2-chloro-5-(dimethylamino)phenyl]ethanone is sourced from PubChem (CID 15156691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).