2,8-dimethyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile

C12H14N2 — CID 82405719

IUPAC2,8-dimethyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
SMILESCc1c(C#N)ccc2c1CN(C)CC2
InChIInChI=1S/C12H14N2/c1-9-11(7-13)4-3-10-5-6-14(2)8-12(9)10/h3-4H,5-6,8H2,1-2H3
InChIKeyFTTBMDPMKKCUAZ-UHFFFAOYSA-N
MW186.26 g/mol
LogP1.85
Rot. Bonds

About 2,8-dimethyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile

2,8-dimethyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile (PubChem CID 82405719) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 2,8-dimethyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name2,8-dimethyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
PubChem CID82405719
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name2,8-dimethyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
SMILESCc1c(C#N)ccc2c1CN(C)CC2
InChIInChI=1S/C12H14N2/c1-9-11(7-13)4-3-10-5-6-14(2)8-12(9)10/h3-4H,5-6,8H2,1-2H3
InChIKeyFTTBMDPMKKCUAZ-UHFFFAOYSA-N
XLogP1.85
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinoline
CID 84666615
2-methyl-3,4-dihydro-1H-isoquinoline-7,8-diamine
CID 10035152
2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile
CID 14528786
3-methylbenzene-1,2,4-tricarbonitrile
CID 54234334
7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 84664224
2,5,6,7,8-pentamethyl-3,4-dihydro-1H-isoquinoline
CID 22980472
2-methyl-7-prop-1-en-2-yl-3,4-dihydro-1H-isoquinoline
CID 143924095
2-(4-methylpiperazin-1-yl)benzonitrile
CID 13048190
2-chloro-7-methyl-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile
CID 82611382
2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
CID 59534446
1-(3,6-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone
CID 118681307
methane;2-methyl-3,4-dihydro-1H-isoquinoline
CID 161283116

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The IUPAC name of 2,8-dimethyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile (CID 82405719) is 2,8-dimethyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile.
What is the SMILES notation for 2,8-dimethyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The canonical SMILES for 2,8-dimethyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile is Cc1c(C#N)ccc2c1CN(C)CC2.
What is the InChIKey of 2,8-dimethyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The InChIKey is FTTBMDPMKKCUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c1-9-11(7-13)4-3-10-5-6-14(2)8-12(9)10/h3-4H,5-6,8H2,1-2H3.
What are the key properties of 2,8-dimethyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
2,8-dimethyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile has a molecular weight of 186.26 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 82405719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).