2-(deuteriomethyl)naphthalene-1-carbonitrile

C12H9N — CID 12563419

IUPAC2-(deuteriomethyl)naphthalene-1-carbonitrile
SMILES[2H]Cc1ccc2ccccc2c1C#N
InChIInChI=1S/C12H9N/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13/h2-7H,1H3/i1D
InChIKeyMSGUYMCVLYTSNE-MICDWDOJSA-N
MW168.22 g/mol
LogP3.02
Rot. Bonds1

About 2-(deuteriomethyl)naphthalene-1-carbonitrile

2-(deuteriomethyl)naphthalene-1-carbonitrile (PubChem CID 12563419) has the molecular formula C12H9N and a molecular weight of 168.22 g/mol. Its IUPAC name is 2-(deuteriomethyl)naphthalene-1-carbonitrile.

Molecular Properties

Compound Name2-(deuteriomethyl)naphthalene-1-carbonitrile
PubChem CID12563419
Molecular FormulaC12H9N
Molecular Weight168.22 g/mol
Exact Mass168.08
IUPAC Name2-(deuteriomethyl)naphthalene-1-carbonitrile
SMILES[2H]Cc1ccc2ccccc2c1C#N
InChIInChI=1S/C12H9N/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13/h2-7H,1H3/i1D
InChIKeyMSGUYMCVLYTSNE-MICDWDOJSA-N
XLogP3.02
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(methylamino)naphthalene-1-carbonitrile
CID 12758537
2-methylanthracene-1-carbonitrile
CID 22743920
2-methyl-1-[2-(2-methylnaphthalen-1-yl)ethynyl]naphthalene
CID 15355669
2-[2-(3,4-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile
CID 22685831
2,3-dimethoxynaphthalene-1-carbonitrile
CID 177120866
phenanthrene-1,2-dicarbonitrile
CID 19041876
2-(3-methylphenyl)naphthalene-1-carbonitrile
CID 71514383
2-(2-methylnaphthalen-1-yl)benzonitrile
CID 15858394
anthracene-2,9-dicarbonitrile
CID 22395387
pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-9,10,11,12-tetracarbonitrile
CID 146436976
2-[2-(2-methoxyphenoxy)ethoxy]naphthalene-1-carbonitrile
CID 20994075
2-hexoxynaphthalene-1-carbonitrile
CID 22685453

Frequently Asked Questions

What is the IUPAC name of 2-(deuteriomethyl)naphthalene-1-carbonitrile?
The IUPAC name of 2-(deuteriomethyl)naphthalene-1-carbonitrile (CID 12563419) is 2-(deuteriomethyl)naphthalene-1-carbonitrile.
What is the SMILES notation for 2-(deuteriomethyl)naphthalene-1-carbonitrile?
The canonical SMILES for 2-(deuteriomethyl)naphthalene-1-carbonitrile is [2H]Cc1ccc2ccccc2c1C#N.
What is the InChIKey of 2-(deuteriomethyl)naphthalene-1-carbonitrile?
The InChIKey is MSGUYMCVLYTSNE-MICDWDOJSA-N. The full InChI is InChI=1S/C12H9N/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13/h2-7H,1H3/i1D.
What are the key properties of 2-(deuteriomethyl)naphthalene-1-carbonitrile?
2-(deuteriomethyl)naphthalene-1-carbonitrile has a molecular weight of 168.22 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(deuteriomethyl)naphthalene-1-carbonitrile is sourced from PubChem (CID 12563419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).