isoquinoline;2H-quinoline-1-carbonitrile

C19H15N3 — CID 174874786

IUPACisoquinoline;2H-quinoline-1-carbonitrile
SMILESN#CN1CC=Cc2ccccc21.c1ccc2cnccc2c1
InChIInChI=1S/C10H8N2.C9H7N/c11-8-12-7-3-5-9-4-1-2-6-10(9)12;1-2-4-9-7-10-6-5-8(9)3-1/h1-6H,7H2;1-7H
InChIKeyHQDHEKTVNIALRB-UHFFFAOYSA-N
MW285.35 g/mol
LogP4.24
Rot. Bonds

About isoquinoline;2H-quinoline-1-carbonitrile

isoquinoline;2H-quinoline-1-carbonitrile (PubChem CID 174874786) has the molecular formula C19H15N3 and a molecular weight of 285.35 g/mol. Its IUPAC name is isoquinoline;2H-quinoline-1-carbonitrile.

Molecular Properties

Compound Nameisoquinoline;2H-quinoline-1-carbonitrile
PubChem CID174874786
Molecular FormulaC19H15N3
Molecular Weight285.35 g/mol
Exact Mass285.13
IUPAC Nameisoquinoline;2H-quinoline-1-carbonitrile
SMILESN#CN1CC=Cc2ccccc21.c1ccc2cnccc2c1
InChIInChI=1S/C10H8N2.C9H7N/c11-8-12-7-3-5-9-4-1-2-6-10(9)12;1-2-4-9-7-10-6-5-8(9)3-1/h1-6H,7H2;1-7H
InChIKeyHQDHEKTVNIALRB-UHFFFAOYSA-N
XLogP4.24
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

isoquinoline;1,3,5-triazine
CID 175198893
hydroxylamine;isoquinoline
CID 158472415
ethane;isoquinoline;hydroiodide
CID 153349858
isoquinoline;nickel(2+);1,4-xylene;diisothiocyanate
CID 139165945
fluoroboronic acid;isoquinoline
CID 172796468
1-(2H-quinolin-1-yl)isoquinoline
CID 91097773
dichloroiron;isoquinoline
CID 157065360
4-[2-(2H-quinolin-1-yl)ethynyl]quinoline
CID 90338293
6-naphthalen-2-ylisoquinoline
CID 59724414
1-methyl-2H-quinoline;hydrate;dihydroiodide
CID 174675157
isoquinoline;prop-1-ene
CID 142462490
1H-imidazole;isoquinoline
CID 67481109

Frequently Asked Questions

What is the IUPAC name of isoquinoline;2H-quinoline-1-carbonitrile?
The IUPAC name of isoquinoline;2H-quinoline-1-carbonitrile (CID 174874786) is isoquinoline;2H-quinoline-1-carbonitrile.
What is the SMILES notation for isoquinoline;2H-quinoline-1-carbonitrile?
The canonical SMILES for isoquinoline;2H-quinoline-1-carbonitrile is N#CN1CC=Cc2ccccc21.c1ccc2cnccc2c1.
What is the InChIKey of isoquinoline;2H-quinoline-1-carbonitrile?
The InChIKey is HQDHEKTVNIALRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.C9H7N/c11-8-12-7-3-5-9-4-1-2-6-10(9)12;1-2-4-9-7-10-6-5-8(9)3-1/h1-6H,7H2;1-7H.
What are the key properties of isoquinoline;2H-quinoline-1-carbonitrile?
isoquinoline;2H-quinoline-1-carbonitrile has a molecular weight of 285.35 g/mol, XLogP of 4.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline;2H-quinoline-1-carbonitrile is sourced from PubChem (CID 174874786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).