2-chloro-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C15H12ClN3 — CID 82093014

IUPAC2-chloro-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(Cl)nc2c(c1-c1cccnc1)CCCC2
InChIInChI=1S/C15H12ClN3/c16-15-12(8-17)14(10-4-3-7-18-9-10)11-5-1-2-6-13(11)19-15/h3-4,7,9H,1-2,5-6H2
InChIKeyJYRPSSHLWQDHPL-UHFFFAOYSA-N
MW269.73 g/mol
LogP3.55
Rot. Bonds1

About 2-chloro-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-chloro-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 82093014) has the molecular formula C15H12ClN3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-chloro-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID82093014
Molecular FormulaC15H12ClN3
Molecular Weight269.73 g/mol
Exact Mass269.07
IUPAC Name2-chloro-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(Cl)nc2c(c1-c1cccnc1)CCCC2
InChIInChI=1S/C15H12ClN3/c16-15-12(8-17)14(10-4-3-7-18-9-10)11-5-1-2-6-13(11)19-15/h3-4,7,9H,1-2,5-6H2
InChIKeyJYRPSSHLWQDHPL-UHFFFAOYSA-N
XLogP3.55
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.55
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-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-chloro-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 82093014) is 2-chloro-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-chloro-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1c(Cl)nc2c(c1-c1cccnc1)CCCC2.
What is the InChIKey of 2-chloro-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is JYRPSSHLWQDHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3/c16-15-12(8-17)14(10-4-3-7-18-9-10)11-5-1-2-6-13(11)19-15/h3-4,7,9H,1-2,5-6H2.
What are the key properties of 2-chloro-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-chloro-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 269.73 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 82093014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).