2-methanidyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile

C11H11N2- — CID 58778089

IUPAC2-methanidyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile
SMILES[CH2-]N1CCc2cc(C#N)ccc2C1
InChIInChI=1S/C11H11N2/c1-13-5-4-10-6-9(7-12)2-3-11(10)8-13/h2-3,6H,1,4-5,8H2/q-1
InChIKeyLCYDHKCKEXPVID-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.71
Rot. Bonds

About 2-methanidyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile

2-methanidyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile (PubChem CID 58778089) has the molecular formula C11H11N2- and a molecular weight of 171.22 g/mol. Its IUPAC name is 2-methanidyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name2-methanidyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile
PubChem CID58778089
Molecular FormulaC11H11N2-
Molecular Weight171.22 g/mol
Exact Mass171.09
IUPAC Name2-methanidyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile
SMILES[CH2-]N1CCc2cc(C#N)ccc2C1
InChIInChI=1S/C11H11N2/c1-13-5-4-10-6-9(7-12)2-3-11(10)8-13/h2-3,6H,1,4-5,8H2/q-1
InChIKeyLCYDHKCKEXPVID-UHFFFAOYSA-N
XLogP1.71
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 89059815
CID 89059815
3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonitrile
CID 67160773
2-cyclopropyl-1,3-dihydroisoindole-5-carbonitrile
CID 82163959
4-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
CID 104711336
2-[2-(1-aminocyclohexyl)ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
CID 22570212
2-[5-(4-aminopiperidine-1-carbonyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
CID 167824767
6-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 58916989
benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133059107
2-(1-benzhydrylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carbonitrile
CID 164880581
(6R)-6-(4-oxopiperidin-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 10445028
6-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 13488729
(2R)-2-piperazin-1-yl-2,3-dihydro-1H-indene-5-carbonitrile
CID 129388309

Frequently Asked Questions

What is the IUPAC name of 2-methanidyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
The IUPAC name of 2-methanidyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile (CID 58778089) is 2-methanidyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 2-methanidyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
The canonical SMILES for 2-methanidyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile is [CH2-]N1CCc2cc(C#N)ccc2C1.
What is the InChIKey of 2-methanidyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
The InChIKey is LCYDHKCKEXPVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N2/c1-13-5-4-10-6-9(7-12)2-3-11(10)8-13/h2-3,6H,1,4-5,8H2/q-1.
What are the key properties of 2-methanidyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
2-methanidyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile has a molecular weight of 171.22 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanidyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 58778089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).