2-chloro-4-(4-chlorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

C17H17Cl2N — CID 15020637

IUPAC2-chloro-4-(4-chlorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
SMILESClc1ccc(-c2cc(Cl)nc3c2CCCCCC3)cc1
InChIInChI=1S/C17H17Cl2N/c18-13-9-7-12(8-10-13)15-11-17(19)20-16-6-4-2-1-3-5-14(15)16/h7-11H,1-6H2
InChIKeyNBFJSUJBQMGPTF-UHFFFAOYSA-N
MW306.24 g/mol
LogP5.71
Rot. Bonds1

About 2-chloro-4-(4-chlorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

2-chloro-4-(4-chlorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine (PubChem CID 15020637) has the molecular formula C17H17Cl2N and a molecular weight of 306.24 g/mol. Its IUPAC name is 2-chloro-4-(4-chlorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine.

Molecular Properties

Compound Name2-chloro-4-(4-chlorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
PubChem CID15020637
Molecular FormulaC17H17Cl2N
Molecular Weight306.24 g/mol
Exact Mass305.07
IUPAC Name2-chloro-4-(4-chlorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
SMILESClc1ccc(-c2cc(Cl)nc3c2CCCCCC3)cc1
InChIInChI=1S/C17H17Cl2N/c18-13-9-7-12(8-10-13)15-11-17(19)20-16-6-4-2-1-3-5-14(15)16/h7-11H,1-6H2
InChIKeyNBFJSUJBQMGPTF-UHFFFAOYSA-N
XLogP5.71
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.24
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-4-(4-chlorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine?
The IUPAC name of 2-chloro-4-(4-chlorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine (CID 15020637) is 2-chloro-4-(4-chlorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine.
What is the SMILES notation for 2-chloro-4-(4-chlorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine?
The canonical SMILES for 2-chloro-4-(4-chlorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine is Clc1ccc(-c2cc(Cl)nc3c2CCCCCC3)cc1.
What is the InChIKey of 2-chloro-4-(4-chlorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine?
The InChIKey is NBFJSUJBQMGPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N/c18-13-9-7-12(8-10-13)15-11-17(19)20-16-6-4-2-1-3-5-14(15)16/h7-11H,1-6H2.
What are the key properties of 2-chloro-4-(4-chlorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine?
2-chloro-4-(4-chlorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine has a molecular weight of 306.24 g/mol, XLogP of 5.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-chlorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine is sourced from PubChem (CID 15020637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).