methyl N-cyano-2-fluorobenzenecarboximidate

C9H7FN2O — CID 71816877

IUPACmethyl N-cyano-2-fluorobenzenecarboximidate
SMILESCO/C(=N\C#N)c1ccccc1F
InChIInChI=1S/C9H7FN2O/c1-13-9(12-6-11)7-4-2-3-5-8(7)10/h2-5H,1H3/b12-9-
InChIKeyYRPUIBBMRDQCRH-XFXZXTDPSA-N
MW178.17 g/mol
LogP1.70
Rot. Bonds1

About methyl N-cyano-2-fluorobenzenecarboximidate

methyl N-cyano-2-fluorobenzenecarboximidate (PubChem CID 71816877) has the molecular formula C9H7FN2O and a molecular weight of 178.17 g/mol. Its IUPAC name is methyl N-cyano-2-fluorobenzenecarboximidate.

Molecular Properties

Compound Namemethyl N-cyano-2-fluorobenzenecarboximidate
PubChem CID71816877
Molecular FormulaC9H7FN2O
Molecular Weight178.17 g/mol
Exact Mass178.05
IUPAC Namemethyl N-cyano-2-fluorobenzenecarboximidate
SMILESCO/C(=N\C#N)c1ccccc1F
InChIInChI=1S/C9H7FN2O/c1-13-9(12-6-11)7-4-2-3-5-8(7)10/h2-5H,1H3/b12-9-
InChIKeyYRPUIBBMRDQCRH-XFXZXTDPSA-N
XLogP1.70
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.17
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4,4-Dimethyl-2-phenyl-2-oxazoline
CID 289239
Methyl benzimidate hydrochloride
CID 5743287
Ethyl benzimidate
CID 79250
Oxazole, 2-(4-fluorophenyl)-4,5-dihydro-4,4-dimethyl-
CID 156132
2-(3,4,5-Trifluorophenyl)-4,5-dihydrooxazole
CID 102025471
Methyl benzimidate
CID 345018
methyl N-hydroxybenzenecarboximidate
CID 9602988
Methyl N-cyanobenzenecarboximidate
CID 111139
Ethyl 4-fluorobenzimidate
CID 182693
2-(2,6-Difluorophenyl)-2-oxazoline
CID 11426186
Ethyl 3-fluorobenzimidate
CID 12282164
2-Fluoro-benzimidic acid ethyl ester
CID 12282166

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-2-fluorobenzenecarboximidate?
The IUPAC name of methyl N-cyano-2-fluorobenzenecarboximidate (CID 71816877) is methyl N-cyano-2-fluorobenzenecarboximidate.
What is the SMILES notation for methyl N-cyano-2-fluorobenzenecarboximidate?
The canonical SMILES for methyl N-cyano-2-fluorobenzenecarboximidate is CO/C(=N\C#N)c1ccccc1F.
What is the InChIKey of methyl N-cyano-2-fluorobenzenecarboximidate?
The InChIKey is YRPUIBBMRDQCRH-XFXZXTDPSA-N. The full InChI is InChI=1S/C9H7FN2O/c1-13-9(12-6-11)7-4-2-3-5-8(7)10/h2-5H,1H3/b12-9-.
What are the key properties of methyl N-cyano-2-fluorobenzenecarboximidate?
methyl N-cyano-2-fluorobenzenecarboximidate has a molecular weight of 178.17 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-2-fluorobenzenecarboximidate is sourced from PubChem (CID 71816877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).