tert-butyl 1-cyano-1H-isoquinoline-2-carboxylate

C15H16N2O2 — CID 86230589

IUPACtert-butyl 1-cyano-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C=Cc2ccccc2C1C#N
InChIInChI=1S/C15H16N2O2/c1-15(2,3)19-14(18)17-9-8-11-6-4-5-7-12(11)13(17)10-16/h4-9,13H,1-3H3
InChIKeyXBEATARRWARLGM-UHFFFAOYSA-N
MW256.31 g/mol
LogP3.47
Rot. Bonds

About tert-butyl 1-cyano-1H-isoquinoline-2-carboxylate

tert-butyl 1-cyano-1H-isoquinoline-2-carboxylate (PubChem CID 86230589) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is tert-butyl 1-cyano-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-cyano-1H-isoquinoline-2-carboxylate
PubChem CID86230589
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Nametert-butyl 1-cyano-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C=Cc2ccccc2C1C#N
InChIInChI=1S/C15H16N2O2/c1-15(2,3)19-14(18)17-9-8-11-6-4-5-7-12(11)13(17)10-16/h4-9,13H,1-3H3
InChIKeyXBEATARRWARLGM-UHFFFAOYSA-N
XLogP3.47
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4,5-trimethoxybenzoyl)-1H-isoquinoline-1-carbonitrile
CID 4063965
2-[2-(trifluoromethyl)benzoyl]-1H-isoquinoline-1-carbonitrile
CID 154724983
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
tert-butyl (6aR,11aS)-6a,11a-dihydrobenzo[a]carbazole-11-carboxylate
CID 102343189
phenyl-[1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]methanone
CID 86012080
tert-butyl pyrazino[2,1-a]isoquinoline-2-carboxylate
CID 141471372
tert-butyl 9,10-dimethyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
CID 71188473
tert-butyl 2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-2-yl]anthracen-9-yl]-2H-pyridine-1-carboxylate
CID 154636798
tert-butyl 9-nitroso-9H-acridine-10-carboxylate
CID 102127033
(1-methyl-1H-isoquinolin-2-yl)-phenylmethanone
CID 14417729

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-cyano-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 1-cyano-1H-isoquinoline-2-carboxylate (CID 86230589) is tert-butyl 1-cyano-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 1-cyano-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 1-cyano-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1C=Cc2ccccc2C1C#N.
What is the InChIKey of tert-butyl 1-cyano-1H-isoquinoline-2-carboxylate?
The InChIKey is XBEATARRWARLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-15(2,3)19-14(18)17-9-8-11-6-4-5-7-12(11)13(17)10-16/h4-9,13H,1-3H3.
What are the key properties of tert-butyl 1-cyano-1H-isoquinoline-2-carboxylate?
tert-butyl 1-cyano-1H-isoquinoline-2-carboxylate has a molecular weight of 256.31 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-cyano-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 86230589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).