2-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzonitrile

C12H10FN3O — CID 107882041

IUPAC2-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzonitrile
SMILESCn1ccn(Cc2ccc(F)c(C#N)c2)c1=O
InChIInChI=1S/C12H10FN3O/c1-15-4-5-16(12(15)17)8-9-2-3-11(13)10(6-9)7-14/h2-6H,8H2,1H3
InChIKeyCZDURWVHDSMHMM-UHFFFAOYSA-N
MW231.23 g/mol
LogP1.25
Rot. Bonds2

About 2-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzonitrile

2-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzonitrile (PubChem CID 107882041) has the molecular formula C12H10FN3O and a molecular weight of 231.23 g/mol. Its IUPAC name is 2-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzonitrile
PubChem CID107882041
Molecular FormulaC12H10FN3O
Molecular Weight231.23 g/mol
Exact Mass231.08
IUPAC Name2-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzonitrile
SMILESCn1ccn(Cc2ccc(F)c(C#N)c2)c1=O
InChIInChI=1S/C12H10FN3O/c1-15-4-5-16(12(15)17)8-9-2-3-11(13)10(6-9)7-14/h2-6H,8H2,1H3
InChIKeyCZDURWVHDSMHMM-UHFFFAOYSA-N
XLogP1.25
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-5-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile
CID 107881999
5-[(1-tert-butyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-fluorobenzonitrile
CID 86793111
5-[(5-amino-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107880877
1-[(3-cyano-4-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile
CID 107887296
5-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107885724
5-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107881969
5-[(5-amino-3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzonitrile
CID 107880903
5-[(5-amino-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107880872
1-[(3,4-difluorophenyl)methyl]-3-propylimidazol-2-one
CID 116624666
5-[[2-(ethylaminomethyl)pyrrol-1-yl]methyl]-2-fluorobenzonitrile
CID 107883296
2-fluoro-5-[[2-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile
CID 114012520
1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-one
CID 116624448

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzonitrile (CID 107882041) is 2-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzonitrile is Cn1ccn(Cc2ccc(F)c(C#N)c2)c1=O.
What is the InChIKey of 2-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzonitrile?
The InChIKey is CZDURWVHDSMHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O/c1-15-4-5-16(12(15)17)8-9-2-3-11(13)10(6-9)7-14/h2-6H,8H2,1H3.
What are the key properties of 2-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzonitrile?
2-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzonitrile has a molecular weight of 231.23 g/mol, XLogP of 1.25, 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-methyl-2-oxoimidazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 107882041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).