3-(chloromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C11H11ClN2 — CID 86018923

IUPAC3-(chloromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESN#Cc1c(CCl)ncc2c1CCCC2
InChIInChI=1S/C11H11ClN2/c12-5-11-10(6-13)9-4-2-1-3-8(9)7-14-11/h7H,1-5H2
InChIKeyAZCQPJSAZPQBCP-UHFFFAOYSA-N
MW206.68 g/mol
LogP2.57
Rot. Bonds1

About 3-(chloromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

3-(chloromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 86018923) has the molecular formula C11H11ClN2 and a molecular weight of 206.68 g/mol. Its IUPAC name is 3-(chloromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-(chloromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID86018923
Molecular FormulaC11H11ClN2
Molecular Weight206.68 g/mol
Exact Mass206.06
IUPAC Name3-(chloromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESN#Cc1c(CCl)ncc2c1CCCC2
InChIInChI=1S/C11H11ClN2/c12-5-11-10(6-13)9-4-2-1-3-8(9)7-14-11/h7H,1-5H2
InChIKeyAZCQPJSAZPQBCP-UHFFFAOYSA-N
XLogP2.57
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.68
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-(chloromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 86018923) is 3-(chloromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-(chloromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-(chloromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is N#Cc1c(CCl)ncc2c1CCCC2.
What is the InChIKey of 3-(chloromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is AZCQPJSAZPQBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2/c12-5-11-10(6-13)9-4-2-1-3-8(9)7-14-11/h7H,1-5H2.
What are the key properties of 3-(chloromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-(chloromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 206.68 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 86018923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).