2-fluoro-5-(3-methylimidazole-4-carbonyl)benzonitrile

C12H8FN3O — CID 71711704

IUPAC2-fluoro-5-(3-methylimidazole-4-carbonyl)benzonitrile
SMILESCn1cncc1C(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H8FN3O/c1-16-7-15-6-11(16)12(17)8-2-3-10(13)9(4-8)5-14/h2-4,6-7H,1H3
InChIKeyOPQBSCURSKNTHS-UHFFFAOYSA-N
MW229.21 g/mol
LogP1.66
Rot. Bonds2

About 2-fluoro-5-(3-methylimidazole-4-carbonyl)benzonitrile

2-fluoro-5-(3-methylimidazole-4-carbonyl)benzonitrile (PubChem CID 71711704) has the molecular formula C12H8FN3O and a molecular weight of 229.21 g/mol. Its IUPAC name is 2-fluoro-5-(3-methylimidazole-4-carbonyl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-(3-methylimidazole-4-carbonyl)benzonitrile
PubChem CID71711704
Molecular FormulaC12H8FN3O
Molecular Weight229.21 g/mol
Exact Mass229.07
IUPAC Name2-fluoro-5-(3-methylimidazole-4-carbonyl)benzonitrile
SMILESCn1cncc1C(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H8FN3O/c1-16-7-15-6-11(16)12(17)8-2-3-10(13)9(4-8)5-14/h2-4,6-7H,1H3
InChIKeyOPQBSCURSKNTHS-UHFFFAOYSA-N
XLogP1.66
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-butan-2-ylimidazole-4-carbonyl)-2-fluorobenzonitrile
CID 71711852
(2,5-difluorophenyl)-(3-methylimidazol-4-yl)methanone
CID 82895940
(3-methoxyphenyl)-(3-methylimidazol-4-yl)methanone
CID 82895758
(3-bromophenyl)-(3-methylimidazol-4-yl)methanone
CID 35580673
(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 86715442
3-cyano-4-fluorobenzamide
CID 68505906
(2,4-dichlorophenyl)-(3-methylimidazol-4-yl)methanone
CID 71711489
3-cyano-4-fluorobenzohydrazide
CID 59234832
(4-ethylsulfonylphenyl)-(3-methylimidazol-4-yl)methanone
CID 71711772
bis(chromium(3+));bis(3-cyano-4-fluorobenzoic acid);tris(oxygen(2-))
CID 173117282
N-[2-cyano-4-(trifluoromethyl)phenyl]-3-methylimidazole-4-carboxamide
CID 103510962
(3-methylimidazol-4-yl)-(4-propoxyphenyl)methanone
CID 82895564

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(3-methylimidazole-4-carbonyl)benzonitrile?
The IUPAC name of 2-fluoro-5-(3-methylimidazole-4-carbonyl)benzonitrile (CID 71711704) is 2-fluoro-5-(3-methylimidazole-4-carbonyl)benzonitrile.
What is the SMILES notation for 2-fluoro-5-(3-methylimidazole-4-carbonyl)benzonitrile?
The canonical SMILES for 2-fluoro-5-(3-methylimidazole-4-carbonyl)benzonitrile is Cn1cncc1C(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-(3-methylimidazole-4-carbonyl)benzonitrile?
The InChIKey is OPQBSCURSKNTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O/c1-16-7-15-6-11(16)12(17)8-2-3-10(13)9(4-8)5-14/h2-4,6-7H,1H3.
What are the key properties of 2-fluoro-5-(3-methylimidazole-4-carbonyl)benzonitrile?
2-fluoro-5-(3-methylimidazole-4-carbonyl)benzonitrile has a molecular weight of 229.21 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(3-methylimidazole-4-carbonyl)benzonitrile is sourced from PubChem (CID 71711704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).