2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile

C11H12N2 — CID 14528786

IUPAC2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile
SMILESCN1CCc2c(C#N)cccc2C1
InChIInChI=1S/C11H12N2/c1-13-6-5-11-9(7-12)3-2-4-10(11)8-13/h2-4H,5-6,8H2,1H3
InChIKeyBYSRJARWBRONAE-UHFFFAOYSA-N
MW172.23 g/mol
LogP1.55
Rot. Bonds

About 2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile

2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile (PubChem CID 14528786) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile.

Molecular Properties

Compound Name2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile
PubChem CID14528786
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile
SMILESCN1CCc2c(C#N)cccc2C1
InChIInChI=1S/C11H12N2/c1-13-6-5-11-9(7-12)3-2-4-10(11)8-13/h2-4H,5-6,8H2,1H3
InChIKeyBYSRJARWBRONAE-UHFFFAOYSA-N
XLogP1.55
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile?
The IUPAC name of 2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile (CID 14528786) is 2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile.
What is the SMILES notation for 2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile?
The canonical SMILES for 2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile is CN1CCc2c(C#N)cccc2C1.
What is the InChIKey of 2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile?
The InChIKey is BYSRJARWBRONAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c1-13-6-5-11-9(7-12)3-2-4-10(11)8-13/h2-4H,5-6,8H2,1H3.
What are the key properties of 2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile?
2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile has a molecular weight of 172.23 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile is sourced from PubChem (CID 14528786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).