6-(5-chloro-2-hydroxyphenyl)-4-methyl-2-oxopyran-3-carbonitrile

C13H8ClNO3 — CID 139215625

IUPAC6-(5-chloro-2-hydroxyphenyl)-4-methyl-2-oxopyran-3-carbonitrile
SMILESCc1cc(-c2cc(Cl)ccc2O)oc(=O)c1C#N
InChIInChI=1S/C13H8ClNO3/c1-7-4-12(18-13(17)10(7)6-15)9-5-8(14)2-3-11(9)16/h2-5,16H,1H3
InChIKeyWOUROIZNHQTTKR-UHFFFAOYSA-N
MW261.66 g/mol
LogP2.85
Rot. Bonds1

About 6-(5-chloro-2-hydroxyphenyl)-4-methyl-2-oxopyran-3-carbonitrile

6-(5-chloro-2-hydroxyphenyl)-4-methyl-2-oxopyran-3-carbonitrile (PubChem CID 139215625) has the molecular formula C13H8ClNO3 and a molecular weight of 261.66 g/mol. Its IUPAC name is 6-(5-chloro-2-hydroxyphenyl)-4-methyl-2-oxopyran-3-carbonitrile.

Molecular Properties

Compound Name6-(5-chloro-2-hydroxyphenyl)-4-methyl-2-oxopyran-3-carbonitrile
PubChem CID139215625
Molecular FormulaC13H8ClNO3
Molecular Weight261.66 g/mol
Exact Mass261.02
IUPAC Name6-(5-chloro-2-hydroxyphenyl)-4-methyl-2-oxopyran-3-carbonitrile
SMILESCc1cc(-c2cc(Cl)ccc2O)oc(=O)c1C#N
InChIInChI=1S/C13H8ClNO3/c1-7-4-12(18-13(17)10(7)6-15)9-5-8(14)2-3-11(9)16/h2-5,16H,1H3
InChIKeyWOUROIZNHQTTKR-UHFFFAOYSA-N
XLogP2.85
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.66
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-hydroxyphenyl)-4-methyl-2-oxopyran-3-carbonitrile?
The IUPAC name of 6-(5-chloro-2-hydroxyphenyl)-4-methyl-2-oxopyran-3-carbonitrile (CID 139215625) is 6-(5-chloro-2-hydroxyphenyl)-4-methyl-2-oxopyran-3-carbonitrile.
What is the SMILES notation for 6-(5-chloro-2-hydroxyphenyl)-4-methyl-2-oxopyran-3-carbonitrile?
The canonical SMILES for 6-(5-chloro-2-hydroxyphenyl)-4-methyl-2-oxopyran-3-carbonitrile is Cc1cc(-c2cc(Cl)ccc2O)oc(=O)c1C#N.
What is the InChIKey of 6-(5-chloro-2-hydroxyphenyl)-4-methyl-2-oxopyran-3-carbonitrile?
The InChIKey is WOUROIZNHQTTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO3/c1-7-4-12(18-13(17)10(7)6-15)9-5-8(14)2-3-11(9)16/h2-5,16H,1H3.
What are the key properties of 6-(5-chloro-2-hydroxyphenyl)-4-methyl-2-oxopyran-3-carbonitrile?
6-(5-chloro-2-hydroxyphenyl)-4-methyl-2-oxopyran-3-carbonitrile has a molecular weight of 261.66 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-hydroxyphenyl)-4-methyl-2-oxopyran-3-carbonitrile is sourced from PubChem (CID 139215625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).