3-(3-chlorobenzoyl)-2-methyl-2H-pyran-5-one

C13H11ClO3 — CID 122373784

IUPAC3-(3-chlorobenzoyl)-2-methyl-2H-pyran-5-one
SMILESCC1OCC(=O)C=C1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H11ClO3/c1-8-12(6-11(15)7-17-8)13(16)9-3-2-4-10(14)5-9/h2-6,8H,7H2,1H3
InChIKeyTXDHEPIKEXTYGE-UHFFFAOYSA-N
MW250.68 g/mol
LogP2.44
Rot. Bonds2

About 3-(3-chlorobenzoyl)-2-methyl-2H-pyran-5-one

3-(3-chlorobenzoyl)-2-methyl-2H-pyran-5-one (PubChem CID 122373784) has the molecular formula C13H11ClO3 and a molecular weight of 250.68 g/mol. Its IUPAC name is 3-(3-chlorobenzoyl)-2-methyl-2H-pyran-5-one.

Molecular Properties

Compound Name3-(3-chlorobenzoyl)-2-methyl-2H-pyran-5-one
PubChem CID122373784
Molecular FormulaC13H11ClO3
Molecular Weight250.68 g/mol
Exact Mass250.04
IUPAC Name3-(3-chlorobenzoyl)-2-methyl-2H-pyran-5-one
SMILESCC1OCC(=O)C=C1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H11ClO3/c1-8-12(6-11(15)7-17-8)13(16)9-3-2-4-10(14)5-9/h2-6,8H,7H2,1H3
InChIKeyTXDHEPIKEXTYGE-UHFFFAOYSA-N
XLogP2.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3-chloro-N-(3-methylcyclopentyl)benzamide
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CID 24798848
CID 24798848
(3-aminophenyl)-(3-chlorophenyl)methanone
CID 82115907
cis-(1R,3S)-3-[(3-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106320533
(3-chlorophenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone
CID 122331531
(5-chloro-2-fluorophenyl)-(3-chlorophenyl)methanone
CID 112694065
(3-chlorophenyl)-(1-methylpyrazol-4-yl)methanone
CID 43161643
5-(3-chlorobenzoyl)furan-2-carboxylic acid
CID 21387643
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone
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tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorobenzoyl)-2-methyl-2H-pyran-5-one?
The IUPAC name of 3-(3-chlorobenzoyl)-2-methyl-2H-pyran-5-one (CID 122373784) is 3-(3-chlorobenzoyl)-2-methyl-2H-pyran-5-one.
What is the SMILES notation for 3-(3-chlorobenzoyl)-2-methyl-2H-pyran-5-one?
The canonical SMILES for 3-(3-chlorobenzoyl)-2-methyl-2H-pyran-5-one is CC1OCC(=O)C=C1C(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorobenzoyl)-2-methyl-2H-pyran-5-one?
The InChIKey is TXDHEPIKEXTYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO3/c1-8-12(6-11(15)7-17-8)13(16)9-3-2-4-10(14)5-9/h2-6,8H,7H2,1H3.
What are the key properties of 3-(3-chlorobenzoyl)-2-methyl-2H-pyran-5-one?
3-(3-chlorobenzoyl)-2-methyl-2H-pyran-5-one has a molecular weight of 250.68 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorobenzoyl)-2-methyl-2H-pyran-5-one is sourced from PubChem (CID 122373784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).