1,2,3,4,4a,5-hexahydroisoquinoline-7-carbonitrile

C10H12N2 — CID 153411022

IUPAC1,2,3,4,4a,5-hexahydroisoquinoline-7-carbonitrile
SMILESN#CC1=CCC2CCNCC2=C1
InChIInChI=1S/C10H12N2/c11-6-8-1-2-9-3-4-12-7-10(9)5-8/h1,5,9,12H,2-4,7H2
InChIKeyIYCXQWHMKHYWOC-UHFFFAOYSA-N
MW160.22 g/mol
LogP1.38
Rot. Bonds

About 1,2,3,4,4a,5-hexahydroisoquinoline-7-carbonitrile

1,2,3,4,4a,5-hexahydroisoquinoline-7-carbonitrile (PubChem CID 153411022) has the molecular formula C10H12N2 and a molecular weight of 160.22 g/mol. Its IUPAC name is 1,2,3,4,4a,5-hexahydroisoquinoline-7-carbonitrile.

Molecular Properties

Compound Name1,2,3,4,4a,5-hexahydroisoquinoline-7-carbonitrile
PubChem CID153411022
Molecular FormulaC10H12N2
Molecular Weight160.22 g/mol
Exact Mass160.10
IUPAC Name1,2,3,4,4a,5-hexahydroisoquinoline-7-carbonitrile
SMILESN#CC1=CCC2CCNCC2=C1
InChIInChI=1S/C10H12N2/c11-6-8-1-2-9-3-4-12-7-10(9)5-8/h1,5,9,12H,2-4,7H2
InChIKeyIYCXQWHMKHYWOC-UHFFFAOYSA-N
XLogP1.38
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5-hexahydroisoquinoline-7-carbonitrile?
The IUPAC name of 1,2,3,4,4a,5-hexahydroisoquinoline-7-carbonitrile (CID 153411022) is 1,2,3,4,4a,5-hexahydroisoquinoline-7-carbonitrile.
What is the SMILES notation for 1,2,3,4,4a,5-hexahydroisoquinoline-7-carbonitrile?
The canonical SMILES for 1,2,3,4,4a,5-hexahydroisoquinoline-7-carbonitrile is N#CC1=CCC2CCNCC2=C1.
What is the InChIKey of 1,2,3,4,4a,5-hexahydroisoquinoline-7-carbonitrile?
The InChIKey is IYCXQWHMKHYWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2/c11-6-8-1-2-9-3-4-12-7-10(9)5-8/h1,5,9,12H,2-4,7H2.
What are the key properties of 1,2,3,4,4a,5-hexahydroisoquinoline-7-carbonitrile?
1,2,3,4,4a,5-hexahydroisoquinoline-7-carbonitrile has a molecular weight of 160.22 g/mol, XLogP of 1.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5-hexahydroisoquinoline-7-carbonitrile is sourced from PubChem (CID 153411022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).