ethyl 2-cyano-2H-pyridine-1-carboxylate

C9H10N2O2 — CID 13397701

IUPACethyl 2-cyano-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC=CC1C#N
InChIInChI=1S/C9H10N2O2/c1-2-13-9(12)11-6-4-3-5-8(11)7-10/h3-6,8H,2H2,1H3
InChIKeySQERXSPXFWHRRH-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.42
Rot. Bonds1

About ethyl 2-cyano-2H-pyridine-1-carboxylate

ethyl 2-cyano-2H-pyridine-1-carboxylate (PubChem CID 13397701) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is ethyl 2-cyano-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyano-2H-pyridine-1-carboxylate
PubChem CID13397701
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Nameethyl 2-cyano-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC=CC1C#N
InChIInChI=1S/C9H10N2O2/c1-2-13-9(12)11-6-4-3-5-8(11)7-10/h3-6,8H,2H2,1H3
InChIKeySQERXSPXFWHRRH-UHFFFAOYSA-N
XLogP1.42
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2H-pyridine-1-carboxylate?
The IUPAC name of ethyl 2-cyano-2H-pyridine-1-carboxylate (CID 13397701) is ethyl 2-cyano-2H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 2-cyano-2H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 2-cyano-2H-pyridine-1-carboxylate is CCOC(=O)N1C=CC=CC1C#N.
What is the InChIKey of ethyl 2-cyano-2H-pyridine-1-carboxylate?
The InChIKey is SQERXSPXFWHRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-2-13-9(12)11-6-4-3-5-8(11)7-10/h3-6,8H,2H2,1H3.
What are the key properties of ethyl 2-cyano-2H-pyridine-1-carboxylate?
ethyl 2-cyano-2H-pyridine-1-carboxylate has a molecular weight of 178.19 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2H-pyridine-1-carboxylate is sourced from PubChem (CID 13397701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).