5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile

C11H13N3O — CID 79838750

IUPAC5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile
SMILESN#Cc1ccc(N2CCCOCC2)cn1
InChIInChI=1S/C11H13N3O/c12-8-10-2-3-11(9-13-10)14-4-1-6-15-7-5-14/h2-3,9H,1,4-7H2
InChIKeyQPJKHSFVBDONPD-UHFFFAOYSA-N
MW203.25 g/mol
LogP1.18
Rot. Bonds1

About 5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile

5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile (PubChem CID 79838750) has the molecular formula C11H13N3O and a molecular weight of 203.25 g/mol. Its IUPAC name is 5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile
PubChem CID79838750
Molecular FormulaC11H13N3O
Molecular Weight203.25 g/mol
Exact Mass203.11
IUPAC Name5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile
SMILESN#Cc1ccc(N2CCCOCC2)cn1
InChIInChI=1S/C11H13N3O/c12-8-10-2-3-11(9-13-10)14-4-1-6-15-7-5-14/h2-3,9H,1,4-7H2
InChIKeyQPJKHSFVBDONPD-UHFFFAOYSA-N
XLogP1.18
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile?
The IUPAC name of 5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile (CID 79838750) is 5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile?
The canonical SMILES for 5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile is N#Cc1ccc(N2CCCOCC2)cn1.
What is the InChIKey of 5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile?
The InChIKey is QPJKHSFVBDONPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c12-8-10-2-3-11(9-13-10)14-4-1-6-15-7-5-14/h2-3,9H,1,4-7H2.
What are the key properties of 5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile?
5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile has a molecular weight of 203.25 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 79838750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).