cyanomethyl 2-fluoropyridine-4-carboxylate

C8H5FN2O2 — CID 130616489

IUPACcyanomethyl 2-fluoropyridine-4-carboxylate
SMILESN#CCOC(=O)c1ccnc(F)c1
InChIInChI=1S/C8H5FN2O2/c9-7-5-6(1-3-11-7)8(12)13-4-2-10/h1,3,5H,4H2
InChIKeyCAPGBPNGIVJHPA-UHFFFAOYSA-N
MW180.14 g/mol
LogP0.90
Rot. Bonds2

About cyanomethyl 2-fluoropyridine-4-carboxylate

cyanomethyl 2-fluoropyridine-4-carboxylate (PubChem CID 130616489) has the molecular formula C8H5FN2O2 and a molecular weight of 180.14 g/mol. Its IUPAC name is cyanomethyl 2-fluoropyridine-4-carboxylate.

Molecular Properties

Compound Namecyanomethyl 2-fluoropyridine-4-carboxylate
PubChem CID130616489
Molecular FormulaC8H5FN2O2
Molecular Weight180.14 g/mol
Exact Mass180.03
IUPAC Namecyanomethyl 2-fluoropyridine-4-carboxylate
SMILESN#CCOC(=O)c1ccnc(F)c1
InChIInChI=1S/C8H5FN2O2/c9-7-5-6(1-3-11-7)8(12)13-4-2-10/h1,3,5H,4H2
InChIKeyCAPGBPNGIVJHPA-UHFFFAOYSA-N
XLogP0.90
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze cyanomethyl 2-fluoropyridine-4-carboxylate 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

3-(2-methoxyethoxy)propyl 2-fluoropyridine-4-carboxylate
CID 103407266
[2-(2-bromophenyl)-2-oxoethyl] 2-fluoropyridine-4-carboxylate
CID 75493658
(3-methylcyclohexyl)methyl 2-fluoropyridine-4-carboxylate
CID 113347537
1-(2-fluoro-4-pyridinyl)-2-methylpropan-1-one
CID 89195096
methyl 2-[(2-fluoropyridine-4-carbonyl)amino]acetate
CID 61292675
cyanomethyl 4-cyanobenzoate
CID 147259846
ethyl 2-(fluoromethyl)pyridine-4-carboxylate
CID 75530092
N-(2-cyanopropyl)-2-fluoro-N-methylpyridine-4-carboxamide
CID 61293660
cyanomethyl 2-chloroquinoline-6-carboxylate
CID 55730303
cyanomethyl 4-(aminomethyl)benzoate
CID 155382796
cyanomethyl 2-bromo-4-fluorobenzoate
CID 146417221
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-fluoropyridine-4-carboxylate?
The IUPAC name of cyanomethyl 2-fluoropyridine-4-carboxylate (CID 130616489) is cyanomethyl 2-fluoropyridine-4-carboxylate.
What is the SMILES notation for cyanomethyl 2-fluoropyridine-4-carboxylate?
The canonical SMILES for cyanomethyl 2-fluoropyridine-4-carboxylate is N#CCOC(=O)c1ccnc(F)c1.
What is the InChIKey of cyanomethyl 2-fluoropyridine-4-carboxylate?
The InChIKey is CAPGBPNGIVJHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FN2O2/c9-7-5-6(1-3-11-7)8(12)13-4-2-10/h1,3,5H,4H2.
What are the key properties of cyanomethyl 2-fluoropyridine-4-carboxylate?
cyanomethyl 2-fluoropyridine-4-carboxylate has a molecular weight of 180.14 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-fluoropyridine-4-carboxylate is sourced from PubChem (CID 130616489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).