2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile

C11H8ClN3 — CID 3705596

IUPAC2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile
SMILESN#Cc1c(Cl)nc2c(c1C#N)CCCC2
InChIInChI=1S/C11H8ClN3/c12-11-9(6-14)8(5-13)7-3-1-2-4-10(7)15-11/h1-4H2
InChIKeyYVDFEJVMDXVRSV-UHFFFAOYSA-N
MW217.66 g/mol
LogP2.36
Rot. Bonds

About 2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile

2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile (PubChem CID 3705596) has the molecular formula C11H8ClN3 and a molecular weight of 217.66 g/mol. Its IUPAC name is 2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile.

Molecular Properties

Compound Name2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile
PubChem CID3705596
Molecular FormulaC11H8ClN3
Molecular Weight217.66 g/mol
Exact Mass217.04
IUPAC Name2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile
SMILESN#Cc1c(Cl)nc2c(c1C#N)CCCC2
InChIInChI=1S/C11H8ClN3/c12-11-9(6-14)8(5-13)7-3-1-2-4-10(7)15-11/h1-4H2
InChIKeyYVDFEJVMDXVRSV-UHFFFAOYSA-N
XLogP2.36
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 52.36
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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Related Compounds

2-Chloro-4,6-dimethyl-3-pyridinecarbonitrile
CID 223261
2-Chloro-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3779818
2-(6-Chloro-2-pyridinyl)-2-phenylacetonitrile
CID 2764123
3-Chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 3730186
Pyridinitril
CID 14146
2,5-Dichloro-4,6-dimethylpyridine-3-carbonitrile
CID 334852
8-Butyl-6-chloro-3,3-dimethyl-3,4-dihydro-1H-thiopyrano[3,4-c]pyridine-5-carbonitrile
CID 619898
2-Chloro-4-methyl-6-phenylnicotinonitrile
CID 833688
2-Chloroquinoline-3-carbonitrile
CID 11564601
2-Chloroquinoline-4-carbonitrile
CID 22832082
6-((4-Chlorophenyl)(cyano)methyl)-3-methyl picolinonitrile (22)
CID 56604838
6-((4-Chlorophenyl)(cyano)methyl)picolinonitrile (17)
CID 56604848

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile?
The IUPAC name of 2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile (CID 3705596) is 2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile.
What is the SMILES notation for 2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile?
The canonical SMILES for 2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile is N#Cc1c(Cl)nc2c(c1C#N)CCCC2.
What is the InChIKey of 2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile?
The InChIKey is YVDFEJVMDXVRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3/c12-11-9(6-14)8(5-13)7-3-1-2-4-10(7)15-11/h1-4H2.
What are the key properties of 2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile?
2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile has a molecular weight of 217.66 g/mol, XLogP of 2.36, 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-tetrahydroquinoline-3,4-dicarbonitrile is sourced from PubChem (CID 3705596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).