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

C13H9FN4O — CID 112595718

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
SMILESCOc1ccc(Cn2cnc(C#N)c2C#N)cc1F
InChIInChI=1S/C13H9FN4O/c1-19-13-3-2-9(4-10(13)14)7-18-8-17-11(5-15)12(18)6-16/h2-4,8H,7H2,1H3
InChIKeyQOWCHCGYDNZNLX-UHFFFAOYSA-N
MW256.24 g/mol
LogP1.82
Rot. Bonds3

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

1-[(3-fluoro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile (PubChem CID 112595718) has the molecular formula C13H9FN4O and a molecular weight of 256.24 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
PubChem CID112595718
Molecular FormulaC13H9FN4O
Molecular Weight256.24 g/mol
Exact Mass256.08
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
SMILESCOc1ccc(Cn2cnc(C#N)c2C#N)cc1F
InChIInChI=1S/C13H9FN4O/c1-19-13-3-2-9(4-10(13)14)7-18-8-17-11(5-15)12(18)6-16/h2-4,8H,7H2,1H3
InChIKeyQOWCHCGYDNZNLX-UHFFFAOYSA-N
XLogP1.82
TPSA74.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-bromo-4,5-dimethoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 86794612
7-fluoro-3-[(3-fluoro-4-methoxyphenyl)methyl]quinazolin-4-one
CID 18099398
1-[(3-cyanophenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595123
5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]imidazole-4-carbonitrile
CID 162661448
3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid
CID 82303624
1-[(2-chloro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 86794628
6-chloro-3-[(3-fluoro-4-methoxyphenyl)methyl]-5-iodopyrimidin-4-one
CID 114584029
1-[(3-fluoro-4-methoxyphenyl)methyl]indole-4-carbonitrile
CID 107919109
1-(thiophen-3-ylmethyl)imidazole-4,5-dicarbonitrile
CID 112595726
1-[(3-fluoro-4-methoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632369
5-bromo-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole
CID 83666011
3-[(4,5-dicyanoimidazol-1-yl)methyl]benzoic acid
CID 112595010

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile (CID 112595718) is 1-[(3-fluoro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile is COc1ccc(Cn2cnc(C#N)c2C#N)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile?
The InChIKey is QOWCHCGYDNZNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4O/c1-19-13-3-2-9(4-10(13)14)7-18-8-17-11(5-15)12(18)6-16/h2-4,8H,7H2,1H3.
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile?
1-[(3-fluoro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile has a molecular weight of 256.24 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112595718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).