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

C12H8ClN3O — CID 11536083

IUPAC1-(5-chloro-2-pyridinyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile
SMILESC=C1C(C)=C(C#N)C(=O)N1c1ccc(Cl)cn1
InChIInChI=1S/C12H8ClN3O/c1-7-8(2)16(12(17)10(7)5-14)11-4-3-9(13)6-15-11/h3-4,6H,2H2,1H3
InChIKeyZPKKOJLUUAEVOV-UHFFFAOYSA-N
MW245.67 g/mol
LogP2.44
Rot. Bonds1

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

1-(5-chloro-2-pyridinyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile (PubChem CID 11536083) has the molecular formula C12H8ClN3O and a molecular weight of 245.67 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile
PubChem CID11536083
Molecular FormulaC12H8ClN3O
Molecular Weight245.67 g/mol
Exact Mass245.04
IUPAC Name1-(5-chloro-2-pyridinyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile
SMILESC=C1C(C)=C(C#N)C(=O)N1c1ccc(Cl)cn1
InChIInChI=1S/C12H8ClN3O/c1-7-8(2)16(12(17)10(7)5-14)11-4-3-9(13)6-15-11/h3-4,6H,2H2,1H3
InChIKeyZPKKOJLUUAEVOV-UHFFFAOYSA-N
XLogP2.44
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile (CID 11536083) is 1-(5-chloro-2-pyridinyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile is C=C1C(C)=C(C#N)C(=O)N1c1ccc(Cl)cn1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile?
The InChIKey is ZPKKOJLUUAEVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O/c1-7-8(2)16(12(17)10(7)5-14)11-4-3-9(13)6-15-11/h3-4,6H,2H2,1H3.
What are the key properties of 1-(5-chloro-2-pyridinyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile?
1-(5-chloro-2-pyridinyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile has a molecular weight of 245.67 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile is sourced from PubChem (CID 11536083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).