2-chloro-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile

C13H12ClN3 — CID 26434376

IUPAC2-chloro-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile
SMILESN#Cc1c(Cl)nc2c(c1C#N)CCCCCC2
InChIInChI=1S/C13H12ClN3/c14-13-11(8-16)10(7-15)9-5-3-1-2-4-6-12(9)17-13/h1-6H2
InChIKeyQYEVVWLUBLOJES-UHFFFAOYSA-N
MW245.71 g/mol
LogP3.14
Rot. Bonds

About 2-chloro-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile

2-chloro-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile (PubChem CID 26434376) has the molecular formula C13H12ClN3 and a molecular weight of 245.71 g/mol. Its IUPAC name is 2-chloro-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile.

Molecular Properties

Compound Name2-chloro-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile
PubChem CID26434376
Molecular FormulaC13H12ClN3
Molecular Weight245.71 g/mol
Exact Mass245.07
IUPAC Name2-chloro-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile
SMILESN#Cc1c(Cl)nc2c(c1C#N)CCCCCC2
InChIInChI=1S/C13H12ClN3/c14-13-11(8-16)10(7-15)9-5-3-1-2-4-6-12(9)17-13/h1-6H2
InChIKeyQYEVVWLUBLOJES-UHFFFAOYSA-N
XLogP3.14
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-chloro-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile?
The IUPAC name of 2-chloro-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile (CID 26434376) is 2-chloro-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile.
What is the SMILES notation for 2-chloro-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile?
The canonical SMILES for 2-chloro-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile is N#Cc1c(Cl)nc2c(c1C#N)CCCCCC2.
What is the InChIKey of 2-chloro-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile?
The InChIKey is QYEVVWLUBLOJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3/c14-13-11(8-16)10(7-15)9-5-3-1-2-4-6-12(9)17-13/h1-6H2.
What are the key properties of 2-chloro-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile?
2-chloro-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile has a molecular weight of 245.71 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile is sourced from PubChem (CID 26434376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).