4-[(Z)-(1-methyl-2-methylidene-5-oxoimidazolidin-4-ylidene)methyl]benzonitrile

C13H11N3O — CID 91470172

IUPAC4-[(Z)-(1-methyl-2-methylidene-5-oxoimidazolidin-4-ylidene)methyl]benzonitrile
SMILESC=c1[nH]/c(=C\c2ccc(C#N)cc2)c(=O)n1C
InChIInChI=1S/C13H11N3O/c1-9-15-12(13(17)16(9)2)7-10-3-5-11(8-14)6-4-10/h3-7,15H,1H2,2H3/b12-7-
InChIKeyKZMPBJXDRPUQQW-GHXNOFRVSA-N
MW225.25 g/mol
LogP-0.18
Rot. Bonds1

About 4-[(Z)-(1-methyl-2-methylidene-5-oxoimidazolidin-4-ylidene)methyl]benzonitrile

4-[(Z)-(1-methyl-2-methylidene-5-oxoimidazolidin-4-ylidene)methyl]benzonitrile (PubChem CID 91470172) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is 4-[(Z)-(1-methyl-2-methylidene-5-oxoimidazolidin-4-ylidene)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-(1-methyl-2-methylidene-5-oxoimidazolidin-4-ylidene)methyl]benzonitrile
PubChem CID91470172
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name4-[(Z)-(1-methyl-2-methylidene-5-oxoimidazolidin-4-ylidene)methyl]benzonitrile
SMILESC=c1[nH]/c(=C\c2ccc(C#N)cc2)c(=O)n1C
InChIInChI=1S/C13H11N3O/c1-9-15-12(13(17)16(9)2)7-10-3-5-11(8-14)6-4-10/h3-7,15H,1H2,2H3/b12-7-
InChIKeyKZMPBJXDRPUQQW-GHXNOFRVSA-N
XLogP-0.18
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-chlorophenyl)methylidene]-3-methyl-2-methylideneimidazolidin-4-one
CID 91514814
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-methyl-2-methylideneimidazolidin-4-one
CID 91203931
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-2-methylideneimidazolidin-4-one
CID 90759632
(5Z)-5-[(2-methoxyphenyl)methylidene]-3-methyl-2-methylideneimidazolidin-4-one
CID 90965007
(5Z)-5-benzylidene-1-methyl-2-methylidene-1,3-diazinane-4,6-dione
CID 143386373
4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 27112121
4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 10857270
4-[(E)-(1-butyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzonitrile
CID 17403474
(5Z)-5-[[4-(diethylamino)-2-difluoroboranylphenyl]methylidene]-3-methyl-2-methylideneimidazolidin-4-one
CID 123523108
4-formylbenzonitrile;methane
CID 143070509
4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxooxan-3-ylidene]methyl]benzonitrile
CID 75533680
4-[2-(4-cyanophenyl)ethenyl]benzoic acid
CID 70535235

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(1-methyl-2-methylidene-5-oxoimidazolidin-4-ylidene)methyl]benzonitrile?
The IUPAC name of 4-[(Z)-(1-methyl-2-methylidene-5-oxoimidazolidin-4-ylidene)methyl]benzonitrile (CID 91470172) is 4-[(Z)-(1-methyl-2-methylidene-5-oxoimidazolidin-4-ylidene)methyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-(1-methyl-2-methylidene-5-oxoimidazolidin-4-ylidene)methyl]benzonitrile?
The canonical SMILES for 4-[(Z)-(1-methyl-2-methylidene-5-oxoimidazolidin-4-ylidene)methyl]benzonitrile is C=c1[nH]/c(=C\c2ccc(C#N)cc2)c(=O)n1C.
What is the InChIKey of 4-[(Z)-(1-methyl-2-methylidene-5-oxoimidazolidin-4-ylidene)methyl]benzonitrile?
The InChIKey is KZMPBJXDRPUQQW-GHXNOFRVSA-N. The full InChI is InChI=1S/C13H11N3O/c1-9-15-12(13(17)16(9)2)7-10-3-5-11(8-14)6-4-10/h3-7,15H,1H2,2H3/b12-7-.
What are the key properties of 4-[(Z)-(1-methyl-2-methylidene-5-oxoimidazolidin-4-ylidene)methyl]benzonitrile?
4-[(Z)-(1-methyl-2-methylidene-5-oxoimidazolidin-4-ylidene)methyl]benzonitrile has a molecular weight of 225.25 g/mol, XLogP of -0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(1-methyl-2-methylidene-5-oxoimidazolidin-4-ylidene)methyl]benzonitrile is sourced from PubChem (CID 91470172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).