1-(2,5-ditert-butylphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile

C21H26N2O — CID 52943753

IUPAC1-(2,5-ditert-butylphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile
SMILESC=C1C(C)=C(C#N)C(=O)N1c1cc(C(C)(C)C)ccc1C(C)(C)C
InChIInChI=1S/C21H26N2O/c1-13-14(2)23(19(24)16(13)12-22)18-11-15(20(3,4)5)9-10-17(18)21(6,7)8/h9-11H,2H2,1,3-8H3
InChIKeyINAZZDVFTHLBDO-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.98
Rot. Bonds1

About 1-(2,5-ditert-butylphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile

1-(2,5-ditert-butylphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile (PubChem CID 52943753) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-(2,5-ditert-butylphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-(2,5-ditert-butylphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile
PubChem CID52943753
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name1-(2,5-ditert-butylphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile
SMILESC=C1C(C)=C(C#N)C(=O)N1c1cc(C(C)(C)C)ccc1C(C)(C)C
InChIInChI=1S/C21H26N2O/c1-13-14(2)23(19(24)16(13)12-22)18-11-15(20(3,4)5)9-10-17(18)21(6,7)8/h9-11H,2H2,1,3-8H3
InChIKeyINAZZDVFTHLBDO-UHFFFAOYSA-N
XLogP4.98
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-ditert-butylphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile?
The IUPAC name of 1-(2,5-ditert-butylphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile (CID 52943753) is 1-(2,5-ditert-butylphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile.
What is the SMILES notation for 1-(2,5-ditert-butylphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile?
The canonical SMILES for 1-(2,5-ditert-butylphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile is C=C1C(C)=C(C#N)C(=O)N1c1cc(C(C)(C)C)ccc1C(C)(C)C.
What is the InChIKey of 1-(2,5-ditert-butylphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile?
The InChIKey is INAZZDVFTHLBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-13-14(2)23(19(24)16(13)12-22)18-11-15(20(3,4)5)9-10-17(18)21(6,7)8/h9-11H,2H2,1,3-8H3.
What are the key properties of 1-(2,5-ditert-butylphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile?
1-(2,5-ditert-butylphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile has a molecular weight of 322.45 g/mol, XLogP of 4.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-ditert-butylphenyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile is sourced from PubChem (CID 52943753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).