2-hex-4-ynoyl-1H-isoquinoline-1-carbonitrile

C16H14N2O — CID 3243821

IUPAC2-hex-4-ynoyl-1H-isoquinoline-1-carbonitrile
SMILESCC#CCCC(=O)N1C=Cc2ccccc2C1C#N
InChIInChI=1S/C16H14N2O/c1-2-3-4-9-16(19)18-11-10-13-7-5-6-8-14(13)15(18)12-17/h5-8,10-11,15H,4,9H2,1H3
InChIKeyYJRONLAVXRHMEI-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.87
Rot. Bonds2

About 2-hex-4-ynoyl-1H-isoquinoline-1-carbonitrile

2-hex-4-ynoyl-1H-isoquinoline-1-carbonitrile (PubChem CID 3243821) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-hex-4-ynoyl-1H-isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name2-hex-4-ynoyl-1H-isoquinoline-1-carbonitrile
PubChem CID3243821
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name2-hex-4-ynoyl-1H-isoquinoline-1-carbonitrile
SMILESCC#CCCC(=O)N1C=Cc2ccccc2C1C#N
InChIInChI=1S/C16H14N2O/c1-2-3-4-9-16(19)18-11-10-13-7-5-6-8-14(13)15(18)12-17/h5-8,10-11,15H,4,9H2,1H3
InChIKeyYJRONLAVXRHMEI-UHFFFAOYSA-N
XLogP2.87
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hex-4-ynoyl-1H-isoquinoline-1-carbonitrile?
The IUPAC name of 2-hex-4-ynoyl-1H-isoquinoline-1-carbonitrile (CID 3243821) is 2-hex-4-ynoyl-1H-isoquinoline-1-carbonitrile.
What is the SMILES notation for 2-hex-4-ynoyl-1H-isoquinoline-1-carbonitrile?
The canonical SMILES for 2-hex-4-ynoyl-1H-isoquinoline-1-carbonitrile is CC#CCCC(=O)N1C=Cc2ccccc2C1C#N.
What is the InChIKey of 2-hex-4-ynoyl-1H-isoquinoline-1-carbonitrile?
The InChIKey is YJRONLAVXRHMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c1-2-3-4-9-16(19)18-11-10-13-7-5-6-8-14(13)15(18)12-17/h5-8,10-11,15H,4,9H2,1H3.
What are the key properties of 2-hex-4-ynoyl-1H-isoquinoline-1-carbonitrile?
2-hex-4-ynoyl-1H-isoquinoline-1-carbonitrile has a molecular weight of 250.30 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-4-ynoyl-1H-isoquinoline-1-carbonitrile is sourced from PubChem (CID 3243821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).