3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C11H11ClN2 — CID 3730186

IUPAC3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCc1nc(Cl)c(C#N)c2c1CCCC2
InChIInChI=1S/C11H11ClN2/c1-7-8-4-2-3-5-9(8)10(6-13)11(12)14-7/h2-5H2,1H3
InChIKeyFYNCNVGZPPZNPY-UHFFFAOYSA-N
MW206.68 g/mol
LogP2.79
Rot. Bonds

About 3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 3730186) has the molecular formula C11H11ClN2 and a molecular weight of 206.68 g/mol. Its IUPAC name is 3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID3730186
Molecular FormulaC11H11ClN2
Molecular Weight206.68 g/mol
Exact Mass206.06
IUPAC Name3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCc1nc(Cl)c(C#N)c2c1CCCC2
InChIInChI=1S/C11H11ClN2/c1-7-8-4-2-3-5-9(8)10(6-13)11(12)14-7/h2-5H2,1H3
InChIKeyFYNCNVGZPPZNPY-UHFFFAOYSA-N
XLogP2.79
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.68
LogP ≤ 52.79
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 3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 3730186) is 3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is Cc1nc(Cl)c(C#N)c2c1CCCC2.
What is the InChIKey of 3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is FYNCNVGZPPZNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2/c1-7-8-4-2-3-5-9(8)10(6-13)11(12)14-7/h2-5H2,1H3.
What are the key properties of 3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 206.68 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 3730186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).