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

C11H12ClN3O — CID 154705208

IUPAC6-chloro-5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile
SMILESN#Cc1ccc(N2CCCOCC2)c(Cl)n1
InChIInChI=1S/C11H12ClN3O/c12-11-10(3-2-9(8-13)14-11)15-4-1-6-16-7-5-15/h2-3H,1,4-7H2
InChIKeyJBOUCKMNDDJWBC-UHFFFAOYSA-N
MW237.69 g/mol
LogP1.83
Rot. Bonds1

About 6-chloro-5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile

6-chloro-5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile (PubChem CID 154705208) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 6-chloro-5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-chloro-5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile
PubChem CID154705208
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name6-chloro-5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile
SMILESN#Cc1ccc(N2CCCOCC2)c(Cl)n1
InChIInChI=1S/C11H12ClN3O/c12-11-10(3-2-9(8-13)14-11)15-4-1-6-16-7-5-15/h2-3H,1,4-7H2
InChIKeyJBOUCKMNDDJWBC-UHFFFAOYSA-N
XLogP1.83
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile?
The IUPAC name of 6-chloro-5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile (CID 154705208) is 6-chloro-5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 6-chloro-5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile?
The canonical SMILES for 6-chloro-5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile is N#Cc1ccc(N2CCCOCC2)c(Cl)n1.
What is the InChIKey of 6-chloro-5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile?
The InChIKey is JBOUCKMNDDJWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c12-11-10(3-2-9(8-13)14-11)15-4-1-6-16-7-5-15/h2-3H,1,4-7H2.
What are the key properties of 6-chloro-5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile?
6-chloro-5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile has a molecular weight of 237.69 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 154705208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).