2-[4-(5-chloro-1-ethyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile

C16H15ClN2O2 — CID 159886636

IUPAC2-[4-(5-chloro-1-ethyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile
SMILESCCn1c(-c2ccc(OCC#N)cc2C)ccc(Cl)c1=O
InChIInChI=1S/C16H15ClN2O2/c1-3-19-15(7-6-14(17)16(19)20)13-5-4-12(10-11(13)2)21-9-8-18/h4-7,10H,3,9H2,1-2H3
InChIKeyGXTAKDHXXXOOLB-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.40
Rot. Bonds4

About 2-[4-(5-chloro-1-ethyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile

2-[4-(5-chloro-1-ethyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile (PubChem CID 159886636) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 2-[4-(5-chloro-1-ethyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-(5-chloro-1-ethyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile
PubChem CID159886636
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name2-[4-(5-chloro-1-ethyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile
SMILESCCn1c(-c2ccc(OCC#N)cc2C)ccc(Cl)c1=O
InChIInChI=1S/C16H15ClN2O2/c1-3-19-15(7-6-14(17)16(19)20)13-5-4-12(10-11(13)2)21-9-8-18/h4-7,10H,3,9H2,1-2H3
InChIKeyGXTAKDHXXXOOLB-UHFFFAOYSA-N
XLogP3.40
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-1-ethyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile?
The IUPAC name of 2-[4-(5-chloro-1-ethyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile (CID 159886636) is 2-[4-(5-chloro-1-ethyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-(5-chloro-1-ethyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile?
The canonical SMILES for 2-[4-(5-chloro-1-ethyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile is CCn1c(-c2ccc(OCC#N)cc2C)ccc(Cl)c1=O.
What is the InChIKey of 2-[4-(5-chloro-1-ethyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile?
The InChIKey is GXTAKDHXXXOOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-3-19-15(7-6-14(17)16(19)20)13-5-4-12(10-11(13)2)21-9-8-18/h4-7,10H,3,9H2,1-2H3.
What are the key properties of 2-[4-(5-chloro-1-ethyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile?
2-[4-(5-chloro-1-ethyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile has a molecular weight of 302.76 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-1-ethyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile is sourced from PubChem (CID 159886636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).