2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonitrile

C12H13ClN2 — CID 79834189

IUPAC2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonitrile
SMILESCC1(C)CCCc2cc(C#N)c(Cl)nc21
InChIInChI=1S/C12H13ClN2/c1-12(2)5-3-4-8-6-9(7-14)11(13)15-10(8)12/h6H,3-5H2,1-2H3
InChIKeyWZAXZJFJGCBXFX-UHFFFAOYSA-N
MW220.70 g/mol
LogP3.22
Rot. Bonds

About 2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonitrile

2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonitrile (PubChem CID 79834189) has the molecular formula C12H13ClN2 and a molecular weight of 220.70 g/mol. Its IUPAC name is 2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonitrile
PubChem CID79834189
Molecular FormulaC12H13ClN2
Molecular Weight220.70 g/mol
Exact Mass220.08
IUPAC Name2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonitrile
SMILESCC1(C)CCCc2cc(C#N)c(Cl)nc21
InChIInChI=1S/C12H13ClN2/c1-12(2)5-3-4-8-6-9(7-14)11(13)15-10(8)12/h6H,3-5H2,1-2H3
InChIKeyWZAXZJFJGCBXFX-UHFFFAOYSA-N
XLogP3.22
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonitrile?
The IUPAC name of 2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonitrile (CID 79834189) is 2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonitrile?
The canonical SMILES for 2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonitrile is CC1(C)CCCc2cc(C#N)c(Cl)nc21.
What is the InChIKey of 2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonitrile?
The InChIKey is WZAXZJFJGCBXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2/c1-12(2)5-3-4-8-6-9(7-14)11(13)15-10(8)12/h6H,3-5H2,1-2H3.
What are the key properties of 2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonitrile?
2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonitrile has a molecular weight of 220.70 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonitrile is sourced from PubChem (CID 79834189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).