2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile

C14H19N3O2 — CID 70771510

IUPAC2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCOCC(CO)C2)n1
InChIInChI=1S/C14H19N3O2/c1-10-5-11(2)16-14(13(10)6-15)17-3-4-19-9-12(7-17)8-18/h5,12,18H,3-4,7-9H2,1-2H3
InChIKeyDSKLAHOVFQYOGU-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.02
Rot. Bonds2

About 2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile

2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 70771510) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID70771510
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCOCC(CO)C2)n1
InChIInChI=1S/C14H19N3O2/c1-10-5-11(2)16-14(13(10)6-15)17-3-4-19-9-12(7-17)8-18/h5,12,18H,3-4,7-9H2,1-2H3
InChIKeyDSKLAHOVFQYOGU-UHFFFAOYSA-N
XLogP1.02
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile (CID 70771510) is 2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(N2CCOCC(CO)C2)n1.
What is the InChIKey of 2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is DSKLAHOVFQYOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-10-5-11(2)16-14(13(10)6-15)17-3-4-19-9-12(7-17)8-18/h5,12,18H,3-4,7-9H2,1-2H3.
What are the key properties of 2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile?
2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 261.32 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 70771510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).