4-butyl-1-(3-chloro-2-methylphenyl)-5-methylidene-2-oxopyrrole-3-carbonitrile

C17H17ClN2O — CID 52947053

IUPAC4-butyl-1-(3-chloro-2-methylphenyl)-5-methylidene-2-oxopyrrole-3-carbonitrile
SMILESC=C1C(CCCC)=C(C#N)C(=O)N1c1cccc(Cl)c1C
InChIInChI=1S/C17H17ClN2O/c1-4-5-7-13-12(3)20(17(21)14(13)10-19)16-9-6-8-15(18)11(16)2/h6,8-9H,3-5,7H2,1-2H3
InChIKeyTZJUVBVCSBZHNP-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.52
Rot. Bonds4

About 4-butyl-1-(3-chloro-2-methylphenyl)-5-methylidene-2-oxopyrrole-3-carbonitrile

4-butyl-1-(3-chloro-2-methylphenyl)-5-methylidene-2-oxopyrrole-3-carbonitrile (PubChem CID 52947053) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 4-butyl-1-(3-chloro-2-methylphenyl)-5-methylidene-2-oxopyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-butyl-1-(3-chloro-2-methylphenyl)-5-methylidene-2-oxopyrrole-3-carbonitrile
PubChem CID52947053
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name4-butyl-1-(3-chloro-2-methylphenyl)-5-methylidene-2-oxopyrrole-3-carbonitrile
SMILESC=C1C(CCCC)=C(C#N)C(=O)N1c1cccc(Cl)c1C
InChIInChI=1S/C17H17ClN2O/c1-4-5-7-13-12(3)20(17(21)14(13)10-19)16-9-6-8-15(18)11(16)2/h6,8-9H,3-5,7H2,1-2H3
InChIKeyTZJUVBVCSBZHNP-UHFFFAOYSA-N
XLogP4.52
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(3-chloro-2-methylphenyl)-5-methylidene-2-oxopyrrole-3-carbonitrile?
The IUPAC name of 4-butyl-1-(3-chloro-2-methylphenyl)-5-methylidene-2-oxopyrrole-3-carbonitrile (CID 52947053) is 4-butyl-1-(3-chloro-2-methylphenyl)-5-methylidene-2-oxopyrrole-3-carbonitrile.
What is the SMILES notation for 4-butyl-1-(3-chloro-2-methylphenyl)-5-methylidene-2-oxopyrrole-3-carbonitrile?
The canonical SMILES for 4-butyl-1-(3-chloro-2-methylphenyl)-5-methylidene-2-oxopyrrole-3-carbonitrile is C=C1C(CCCC)=C(C#N)C(=O)N1c1cccc(Cl)c1C.
What is the InChIKey of 4-butyl-1-(3-chloro-2-methylphenyl)-5-methylidene-2-oxopyrrole-3-carbonitrile?
The InChIKey is TZJUVBVCSBZHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-4-5-7-13-12(3)20(17(21)14(13)10-19)16-9-6-8-15(18)11(16)2/h6,8-9H,3-5,7H2,1-2H3.
What are the key properties of 4-butyl-1-(3-chloro-2-methylphenyl)-5-methylidene-2-oxopyrrole-3-carbonitrile?
4-butyl-1-(3-chloro-2-methylphenyl)-5-methylidene-2-oxopyrrole-3-carbonitrile has a molecular weight of 300.79 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(3-chloro-2-methylphenyl)-5-methylidene-2-oxopyrrole-3-carbonitrile is sourced from PubChem (CID 52947053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).