4-[[5-[(methylideneamino)methyl]imidazol-1-yl]methyl]benzonitrile

C13H12N4 — CID 90951320

IUPAC4-[[5-[(methylideneamino)methyl]imidazol-1-yl]methyl]benzonitrile
SMILESC=NCc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C13H12N4/c1-15-7-13-8-16-10-17(13)9-12-4-2-11(6-14)3-5-12/h2-5,8,10H,1,7,9H2
InChIKeyDCJDWIHLYBGVPJ-UHFFFAOYSA-N
MW224.27 g/mol
LogP2.00
Rot. Bonds4

About 4-[[5-[(methylideneamino)methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[(methylideneamino)methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 90951320) has the molecular formula C13H12N4 and a molecular weight of 224.27 g/mol. Its IUPAC name is 4-[[5-[(methylideneamino)methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[(methylideneamino)methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID90951320
Molecular FormulaC13H12N4
Molecular Weight224.27 g/mol
Exact Mass224.11
IUPAC Name4-[[5-[(methylideneamino)methyl]imidazol-1-yl]methyl]benzonitrile
SMILESC=NCc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C13H12N4/c1-15-7-13-8-16-10-17(13)9-12-4-2-11(6-14)3-5-12/h2-5,8,10H,1,7,9H2
InChIKeyDCJDWIHLYBGVPJ-UHFFFAOYSA-N
XLogP2.00
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 139898426
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CID 70230844
4-[[5-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile
CID 141033992
4-[[3-[(6-phenyl-3-pyridinyl)methyl]imidazol-4-yl]methyl]benzonitrile;hydrochloride
CID 70342547
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CID 22254300
4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile
CID 18779174
4-[[5-[(4-phenyl-1,3-thiazol-2-yl)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 70342191
1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile
CID 23646776
2-[[1-carboxy-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 20595980
4-[[5-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 21193215
4-[[5-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048856
N-(1-adamantyl)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]methanethioamide
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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(methylideneamino)methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[(methylideneamino)methyl]imidazol-1-yl]methyl]benzonitrile (CID 90951320) is 4-[[5-[(methylideneamino)methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[(methylideneamino)methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[(methylideneamino)methyl]imidazol-1-yl]methyl]benzonitrile is C=NCc1cncn1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[5-[(methylideneamino)methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is DCJDWIHLYBGVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4/c1-15-7-13-8-16-10-17(13)9-12-4-2-11(6-14)3-5-12/h2-5,8,10H,1,7,9H2.
What are the key properties of 4-[[5-[(methylideneamino)methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[(methylideneamino)methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 224.27 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(methylideneamino)methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 90951320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).