1-[(3-cyanophenyl)methyl]imidazole-4,5-dicarbonitrile

C13H7N5 — CID 112595123

IUPAC1-[(3-cyanophenyl)methyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1cccc(Cn2cnc(C#N)c2C#N)c1
InChIInChI=1S/C13H7N5/c14-5-10-2-1-3-11(4-10)8-18-9-17-12(6-15)13(18)7-16/h1-4,9H,8H2
InChIKeyCDTTXBOXWVCSCK-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.55
Rot. Bonds2

About 1-[(3-cyanophenyl)methyl]imidazole-4,5-dicarbonitrile

1-[(3-cyanophenyl)methyl]imidazole-4,5-dicarbonitrile (PubChem CID 112595123) has the molecular formula C13H7N5 and a molecular weight of 233.23 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]imidazole-4,5-dicarbonitrile
PubChem CID112595123
Molecular FormulaC13H7N5
Molecular Weight233.23 g/mol
Exact Mass233.07
IUPAC Name1-[(3-cyanophenyl)methyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1cccc(Cn2cnc(C#N)c2C#N)c1
InChIInChI=1S/C13H7N5/c14-5-10-2-1-3-11(4-10)8-18-9-17-12(6-15)13(18)7-16/h1-4,9H,8H2
InChIKeyCDTTXBOXWVCSCK-UHFFFAOYSA-N
XLogP1.55
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4,5-dicyanoimidazol-1-yl)methyl]benzoic acid
CID 112595010
1-[(3-bromo-4-fluorophenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595486
1-(thiophen-3-ylmethyl)imidazole-4,5-dicarbonitrile
CID 112595726
3-[(6-chloropurin-9-yl)methyl]benzonitrile
CID 14022462
3-[(7-bromo-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 78961074
3-[(6-chloro-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 8536688
3-[[2-(aminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66407949
1-(pyridin-2-ylmethyl)imidazole-4,5-dicarbonitrile
CID 112595443
1-[(3-amino-5-bromophenyl)methyl]imidazole-4,5-dicarbonitrile
CID 103350197
3-[[2-(aminomethyl)imidazol-1-yl]methyl]benzonitrile
CID 62221228
1-[(3-cyanophenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 103893869
3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66402324

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[(3-cyanophenyl)methyl]imidazole-4,5-dicarbonitrile (CID 112595123) is 1-[(3-cyanophenyl)methyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]imidazole-4,5-dicarbonitrile is N#Cc1cccc(Cn2cnc(C#N)c2C#N)c1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]imidazole-4,5-dicarbonitrile?
The InChIKey is CDTTXBOXWVCSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N5/c14-5-10-2-1-3-11(4-10)8-18-9-17-12(6-15)13(18)7-16/h1-4,9H,8H2.
What are the key properties of 1-[(3-cyanophenyl)methyl]imidazole-4,5-dicarbonitrile?
1-[(3-cyanophenyl)methyl]imidazole-4,5-dicarbonitrile has a molecular weight of 233.23 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112595123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).