ethyl 3-cyano-2-oxo-6-pentyl-1H-pyridine-4-carboxylate

C14H18N2O3 — CID 165460318

IUPACethyl 3-cyano-2-oxo-6-pentyl-1H-pyridine-4-carboxylate
SMILESCCCCCc1cc(C(=O)OCC)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H18N2O3/c1-3-5-6-7-10-8-11(14(18)19-4-2)12(9-15)13(17)16-10/h8H,3-7H2,1-2H3,(H,16,17)
InChIKeyIWYACKNFWIHTKH-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.16
Rot. Bonds6

About ethyl 3-cyano-2-oxo-6-pentyl-1H-pyridine-4-carboxylate

ethyl 3-cyano-2-oxo-6-pentyl-1H-pyridine-4-carboxylate (PubChem CID 165460318) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl 3-cyano-2-oxo-6-pentyl-1H-pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-oxo-6-pentyl-1H-pyridine-4-carboxylate
PubChem CID165460318
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Nameethyl 3-cyano-2-oxo-6-pentyl-1H-pyridine-4-carboxylate
SMILESCCCCCc1cc(C(=O)OCC)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H18N2O3/c1-3-5-6-7-10-8-11(14(18)19-4-2)12(9-15)13(17)16-10/h8H,3-7H2,1-2H3,(H,16,17)
InChIKeyIWYACKNFWIHTKH-UHFFFAOYSA-N
XLogP2.16
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-tert-butyl-3-cyano-2-oxo-1H-pyridine-4-carboxylate
CID 2781757
ethyl 3-cyano-2-oxo-6-pyridin-4-yl-1H-pyridine-4-carboxylate
CID 165453183
ethyl 2-butyl-6,7-dichloro-5-cyano-1H-indole-4-carboxylate
CID 101457773
ethyl 2-cyano-3-ethyl-5-fluorobenzoate
CID 134643124
ethyl 5-(chloromethyl)-2-cyano-3-ethylbenzoate
CID 134651224
ethyl 2-heptyl-1H-indole-6-carboxylate
CID 12799931
ethyl 2-undecyl-1H-indole-6-carboxylate
CID 12799929
6-ethyl-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 10630830
diethyl 2-methyl-6-oxo-1H-pyridine-3,5-dicarboxylate
CID 754450
ethyl 2-tert-butyl-5-cyano-6-oxo-1H-pyridine-3-carboxylate
CID 14490480
ethyl 3,5-dicyano-2,4-dimethylbenzoate
CID 156825800
ethyl 5-chloro-2-cyano-3-fluorobenzoate
CID 134650913

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-oxo-6-pentyl-1H-pyridine-4-carboxylate?
The IUPAC name of ethyl 3-cyano-2-oxo-6-pentyl-1H-pyridine-4-carboxylate (CID 165460318) is ethyl 3-cyano-2-oxo-6-pentyl-1H-pyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-oxo-6-pentyl-1H-pyridine-4-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-oxo-6-pentyl-1H-pyridine-4-carboxylate is CCCCCc1cc(C(=O)OCC)c(C#N)c(=O)[nH]1.
What is the InChIKey of ethyl 3-cyano-2-oxo-6-pentyl-1H-pyridine-4-carboxylate?
The InChIKey is IWYACKNFWIHTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-3-5-6-7-10-8-11(14(18)19-4-2)12(9-15)13(17)16-10/h8H,3-7H2,1-2H3,(H,16,17).
What are the key properties of ethyl 3-cyano-2-oxo-6-pentyl-1H-pyridine-4-carboxylate?
ethyl 3-cyano-2-oxo-6-pentyl-1H-pyridine-4-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-oxo-6-pentyl-1H-pyridine-4-carboxylate is sourced from PubChem (CID 165460318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).