ethyl 5-cyano-2-phenyl-6-(prop-2-enylamino)pyridine-3-carboxylate

C18H17N3O2 — CID 3841301

IUPACethyl 5-cyano-2-phenyl-6-(prop-2-enylamino)pyridine-3-carboxylate
SMILESC=CCNc1nc(-c2ccccc2)c(C(=O)OCC)cc1C#N
InChIInChI=1S/C18H17N3O2/c1-3-10-20-17-14(12-19)11-15(18(22)23-4-2)16(21-17)13-8-6-5-7-9-13/h3,5-9,11H,1,4,10H2,2H3,(H,20,21)
InChIKeyLNRWWJJXODNBCX-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.39
Rot. Bonds6

About ethyl 5-cyano-2-phenyl-6-(prop-2-enylamino)pyridine-3-carboxylate

ethyl 5-cyano-2-phenyl-6-(prop-2-enylamino)pyridine-3-carboxylate (PubChem CID 3841301) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 5-cyano-2-phenyl-6-(prop-2-enylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-phenyl-6-(prop-2-enylamino)pyridine-3-carboxylate
PubChem CID3841301
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Nameethyl 5-cyano-2-phenyl-6-(prop-2-enylamino)pyridine-3-carboxylate
SMILESC=CCNc1nc(-c2ccccc2)c(C(=O)OCC)cc1C#N
InChIInChI=1S/C18H17N3O2/c1-3-10-20-17-14(12-19)11-15(18(22)23-4-2)16(21-17)13-8-6-5-7-9-13/h3,5-9,11H,1,4,10H2,2H3,(H,20,21)
InChIKeyLNRWWJJXODNBCX-UHFFFAOYSA-N
XLogP3.39
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-phenyl-6-(prop-2-enylamino)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-phenyl-6-(prop-2-enylamino)pyridine-3-carboxylate (CID 3841301) is ethyl 5-cyano-2-phenyl-6-(prop-2-enylamino)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-phenyl-6-(prop-2-enylamino)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-phenyl-6-(prop-2-enylamino)pyridine-3-carboxylate is C=CCNc1nc(-c2ccccc2)c(C(=O)OCC)cc1C#N.
What is the InChIKey of ethyl 5-cyano-2-phenyl-6-(prop-2-enylamino)pyridine-3-carboxylate?
The InChIKey is LNRWWJJXODNBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-3-10-20-17-14(12-19)11-15(18(22)23-4-2)16(21-17)13-8-6-5-7-9-13/h3,5-9,11H,1,4,10H2,2H3,(H,20,21).
What are the key properties of ethyl 5-cyano-2-phenyl-6-(prop-2-enylamino)pyridine-3-carboxylate?
ethyl 5-cyano-2-phenyl-6-(prop-2-enylamino)pyridine-3-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-phenyl-6-(prop-2-enylamino)pyridine-3-carboxylate is sourced from PubChem (CID 3841301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).