1-(3-methylbutyl)-2-oxo-4-phenylmethoxypyridine-3-carbonitrile

C18H20N2O2 — CID 118714734

IUPAC1-(3-methylbutyl)-2-oxo-4-phenylmethoxypyridine-3-carbonitrile
SMILESCC(C)CCn1ccc(OCc2ccccc2)c(C#N)c1=O
InChIInChI=1S/C18H20N2O2/c1-14(2)8-10-20-11-9-17(16(12-19)18(20)21)22-13-15-6-4-3-5-7-15/h3-7,9,11,14H,8,10,13H2,1-2H3
InChIKeyFKKXVXRFCSBXMZ-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.35
Rot. Bonds6

About 1-(3-methylbutyl)-2-oxo-4-phenylmethoxypyridine-3-carbonitrile

1-(3-methylbutyl)-2-oxo-4-phenylmethoxypyridine-3-carbonitrile (PubChem CID 118714734) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-oxo-4-phenylmethoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-oxo-4-phenylmethoxypyridine-3-carbonitrile
PubChem CID118714734
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name1-(3-methylbutyl)-2-oxo-4-phenylmethoxypyridine-3-carbonitrile
SMILESCC(C)CCn1ccc(OCc2ccccc2)c(C#N)c1=O
InChIInChI=1S/C18H20N2O2/c1-14(2)8-10-20-11-9-17(16(12-19)18(20)21)22-13-15-6-4-3-5-7-15/h3-7,9,11,14H,8,10,13H2,1-2H3
InChIKeyFKKXVXRFCSBXMZ-UHFFFAOYSA-N
XLogP3.35
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-oxo-4-phenylmethoxypyridine-3-carbonitrile?
The IUPAC name of 1-(3-methylbutyl)-2-oxo-4-phenylmethoxypyridine-3-carbonitrile (CID 118714734) is 1-(3-methylbutyl)-2-oxo-4-phenylmethoxypyridine-3-carbonitrile.
What is the SMILES notation for 1-(3-methylbutyl)-2-oxo-4-phenylmethoxypyridine-3-carbonitrile?
The canonical SMILES for 1-(3-methylbutyl)-2-oxo-4-phenylmethoxypyridine-3-carbonitrile is CC(C)CCn1ccc(OCc2ccccc2)c(C#N)c1=O.
What is the InChIKey of 1-(3-methylbutyl)-2-oxo-4-phenylmethoxypyridine-3-carbonitrile?
The InChIKey is FKKXVXRFCSBXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-14(2)8-10-20-11-9-17(16(12-19)18(20)21)22-13-15-6-4-3-5-7-15/h3-7,9,11,14H,8,10,13H2,1-2H3.
What are the key properties of 1-(3-methylbutyl)-2-oxo-4-phenylmethoxypyridine-3-carbonitrile?
1-(3-methylbutyl)-2-oxo-4-phenylmethoxypyridine-3-carbonitrile has a molecular weight of 296.37 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-oxo-4-phenylmethoxypyridine-3-carbonitrile is sourced from PubChem (CID 118714734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).