2-(3-methylbut-2-enoyl)-1H-isoquinoline-1-carbonitrile

C15H14N2O — CID 10060118

IUPAC2-(3-methylbut-2-enoyl)-1H-isoquinoline-1-carbonitrile
SMILESCC(C)=CC(=O)N1C=Cc2ccccc2C1C#N
InChIInChI=1S/C15H14N2O/c1-11(2)9-15(18)17-8-7-12-5-3-4-6-13(12)14(17)10-16/h3-9,14H,1-2H3
InChIKeyHIRNHBXNEQFVPZ-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.03
Rot. Bonds1

About 2-(3-methylbut-2-enoyl)-1H-isoquinoline-1-carbonitrile

2-(3-methylbut-2-enoyl)-1H-isoquinoline-1-carbonitrile (PubChem CID 10060118) has the molecular formula C15H14N2O and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-(3-methylbut-2-enoyl)-1H-isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name2-(3-methylbut-2-enoyl)-1H-isoquinoline-1-carbonitrile
PubChem CID10060118
Molecular FormulaC15H14N2O
Molecular Weight238.29 g/mol
Exact Mass238.11
IUPAC Name2-(3-methylbut-2-enoyl)-1H-isoquinoline-1-carbonitrile
SMILESCC(C)=CC(=O)N1C=Cc2ccccc2C1C#N
InChIInChI=1S/C15H14N2O/c1-11(2)9-15(18)17-8-7-12-5-3-4-6-13(12)14(17)10-16/h3-9,14H,1-2H3
InChIKeyHIRNHBXNEQFVPZ-UHFFFAOYSA-N
XLogP3.03
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1-cyano-1H-isoquinoline-2-carboxylate
CID 86230589
(1S)-2-(4-chlorobutanoyl)-1H-isoquinoline-1-carbonitrile
CID 40569982
2-(3,4,5-trimethoxybenzoyl)-1H-isoquinoline-1-carbonitrile
CID 4063965
2-[2-(trifluoromethyl)benzoyl]-1H-isoquinoline-1-carbonitrile
CID 154724983
(1R)-2-(4-pentylbenzoyl)-1H-isoquinoline-1-carbonitrile
CID 40549613
propan-2-yl (1R,6S)-6-[(1S)-1-cyano-1H-isoquinoline-2-carbonyl]cyclohex-3-ene-1-carboxylate
CID 6988041
(1S)-2-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]acetyl]-1H-isoquinoline-1-carbonitrile
CID 102380879
2-(methoxymethyl)-1H-isoquinoline-1-carbonitrile
CID 121001173
phenyl-[1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]methanone
CID 86012080
(1-methyl-1H-isoquinolin-2-yl)-phenylmethanone
CID 14417729
2-[5-cyano-4-(isoquinoline-1-carbonyl)-3-methylhexanoyl]-1H-isoquinoline-1-carbonitrile
CID 10367447
N-[(2S)-1-[(1S)-1-cyano-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide
CID 11248617

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-2-enoyl)-1H-isoquinoline-1-carbonitrile?
The IUPAC name of 2-(3-methylbut-2-enoyl)-1H-isoquinoline-1-carbonitrile (CID 10060118) is 2-(3-methylbut-2-enoyl)-1H-isoquinoline-1-carbonitrile.
What is the SMILES notation for 2-(3-methylbut-2-enoyl)-1H-isoquinoline-1-carbonitrile?
The canonical SMILES for 2-(3-methylbut-2-enoyl)-1H-isoquinoline-1-carbonitrile is CC(C)=CC(=O)N1C=Cc2ccccc2C1C#N.
What is the InChIKey of 2-(3-methylbut-2-enoyl)-1H-isoquinoline-1-carbonitrile?
The InChIKey is HIRNHBXNEQFVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O/c1-11(2)9-15(18)17-8-7-12-5-3-4-6-13(12)14(17)10-16/h3-9,14H,1-2H3.
What are the key properties of 2-(3-methylbut-2-enoyl)-1H-isoquinoline-1-carbonitrile?
2-(3-methylbut-2-enoyl)-1H-isoquinoline-1-carbonitrile has a molecular weight of 238.29 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-enoyl)-1H-isoquinoline-1-carbonitrile is sourced from PubChem (CID 10060118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).