methyl 4-[(2-cyanoimidazol-1-yl)methyl]-2-fluorobenzoate

C13H10FN3O2 — CID 113347419

IUPACmethyl 4-[(2-cyanoimidazol-1-yl)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(Cn2ccnc2C#N)cc1F
InChIInChI=1S/C13H10FN3O2/c1-19-13(18)10-3-2-9(6-11(10)14)8-17-5-4-16-12(17)7-15/h2-6H,8H2,1H3
InChIKeyMQNPNNRQWBGCTD-UHFFFAOYSA-N
MW259.24 g/mol
LogP1.73
Rot. Bonds3

About methyl 4-[(2-cyanoimidazol-1-yl)methyl]-2-fluorobenzoate

methyl 4-[(2-cyanoimidazol-1-yl)methyl]-2-fluorobenzoate (PubChem CID 113347419) has the molecular formula C13H10FN3O2 and a molecular weight of 259.24 g/mol. Its IUPAC name is methyl 4-[(2-cyanoimidazol-1-yl)methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(2-cyanoimidazol-1-yl)methyl]-2-fluorobenzoate
PubChem CID113347419
Molecular FormulaC13H10FN3O2
Molecular Weight259.24 g/mol
Exact Mass259.08
IUPAC Namemethyl 4-[(2-cyanoimidazol-1-yl)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(Cn2ccnc2C#N)cc1F
InChIInChI=1S/C13H10FN3O2/c1-19-13(18)10-3-2-9(6-11(10)14)8-17-5-4-16-12(17)7-15/h2-6H,8H2,1H3
InChIKeyMQNPNNRQWBGCTD-UHFFFAOYSA-N
XLogP1.73
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(2-cyanoimidazol-1-yl)methyl]-2-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-fluoro-4-[(4-methyl-2-oxo-1-pyridinyl)methyl]benzoate
CID 103749426
methyl 4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxylate
CID 58443085
methyl 4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzoate
CID 106698955
methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzoate
CID 113254616
methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate
CID 103749166
methyl 2-fluoro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzoate
CID 103864158
2-[4-[(2-cyanoimidazol-1-yl)methyl]phenyl]propanehydrazide
CID 105352289
methyl 4-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzoate
CID 106698803
methyl 4-[[5-cyano-3-(2-hydroxyethyl)-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate
CID 126829764
methyl 2-fluoro-4-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoate
CID 113340195
methyl 4-[(2-cyanomorpholin-4-yl)methyl]-2-fluorobenzoate
CID 103749404
methyl 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-cyanoimidazol-1-yl)methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(2-cyanoimidazol-1-yl)methyl]-2-fluorobenzoate (CID 113347419) is methyl 4-[(2-cyanoimidazol-1-yl)methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(2-cyanoimidazol-1-yl)methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(2-cyanoimidazol-1-yl)methyl]-2-fluorobenzoate is COC(=O)c1ccc(Cn2ccnc2C#N)cc1F.
What is the InChIKey of methyl 4-[(2-cyanoimidazol-1-yl)methyl]-2-fluorobenzoate?
The InChIKey is MQNPNNRQWBGCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O2/c1-19-13(18)10-3-2-9(6-11(10)14)8-17-5-4-16-12(17)7-15/h2-6H,8H2,1H3.
What are the key properties of methyl 4-[(2-cyanoimidazol-1-yl)methyl]-2-fluorobenzoate?
methyl 4-[(2-cyanoimidazol-1-yl)methyl]-2-fluorobenzoate has a molecular weight of 259.24 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-cyanoimidazol-1-yl)methyl]-2-fluorobenzoate is sourced from PubChem (CID 113347419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).