1-(5-chloro-2-hydroxyphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile

C13H9ClN2O2 — CID 52943608

IUPAC1-(5-chloro-2-hydroxyphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile
SMILESC=C1C(C)=C(C#N)C(=O)N1c1cc(Cl)ccc1O
InChIInChI=1S/C13H9ClN2O2/c1-7-8(2)16(13(18)10(7)6-15)11-5-9(14)3-4-12(11)17/h3-5,17H,2H2,1H3
InChIKeyYLCSRVPPSIIIAP-UHFFFAOYSA-N
MW260.68 g/mol
LogP2.75
Rot. Bonds1

About 1-(5-chloro-2-hydroxyphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile

1-(5-chloro-2-hydroxyphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile (PubChem CID 52943608) has the molecular formula C13H9ClN2O2 and a molecular weight of 260.68 g/mol. Its IUPAC name is 1-(5-chloro-2-hydroxyphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-(5-chloro-2-hydroxyphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile
PubChem CID52943608
Molecular FormulaC13H9ClN2O2
Molecular Weight260.68 g/mol
Exact Mass260.04
IUPAC Name1-(5-chloro-2-hydroxyphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile
SMILESC=C1C(C)=C(C#N)C(=O)N1c1cc(Cl)ccc1O
InChIInChI=1S/C13H9ClN2O2/c1-7-8(2)16(13(18)10(7)6-15)11-5-9(14)3-4-12(11)17/h3-5,17H,2H2,1H3
InChIKeyYLCSRVPPSIIIAP-UHFFFAOYSA-N
XLogP2.75
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-hydroxyphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile?
The IUPAC name of 1-(5-chloro-2-hydroxyphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile (CID 52943608) is 1-(5-chloro-2-hydroxyphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile.
What is the SMILES notation for 1-(5-chloro-2-hydroxyphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile?
The canonical SMILES for 1-(5-chloro-2-hydroxyphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile is C=C1C(C)=C(C#N)C(=O)N1c1cc(Cl)ccc1O.
What is the InChIKey of 1-(5-chloro-2-hydroxyphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile?
The InChIKey is YLCSRVPPSIIIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O2/c1-7-8(2)16(13(18)10(7)6-15)11-5-9(14)3-4-12(11)17/h3-5,17H,2H2,1H3.
What are the key properties of 1-(5-chloro-2-hydroxyphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile?
1-(5-chloro-2-hydroxyphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile has a molecular weight of 260.68 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-hydroxyphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile is sourced from PubChem (CID 52943608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).