2-benzyl-4,6-dimethoxybenzonitrile

C16H15NO2 — CID 101073971

IUPAC2-benzyl-4,6-dimethoxybenzonitrile
SMILESCOc1cc(Cc2ccccc2)c(C#N)c(OC)c1
InChIInChI=1S/C16H15NO2/c1-18-14-9-13(8-12-6-4-3-5-7-12)15(11-17)16(10-14)19-2/h3-7,9-10H,8H2,1-2H3
InChIKeyBWKYXSXYTUNHRF-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.17
Rot. Bonds4

About 2-benzyl-4,6-dimethoxybenzonitrile

2-benzyl-4,6-dimethoxybenzonitrile (PubChem CID 101073971) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-benzyl-4,6-dimethoxybenzonitrile.

Molecular Properties

Compound Name2-benzyl-4,6-dimethoxybenzonitrile
PubChem CID101073971
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name2-benzyl-4,6-dimethoxybenzonitrile
SMILESCOc1cc(Cc2ccccc2)c(C#N)c(OC)c1
InChIInChI=1S/C16H15NO2/c1-18-14-9-13(8-12-6-4-3-5-7-12)15(11-17)16(10-14)19-2/h3-7,9-10H,8H2,1-2H3
InChIKeyBWKYXSXYTUNHRF-UHFFFAOYSA-N
XLogP3.17
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,5-dibenzyl-2,4-dimethoxybenzene
CID 134865682
2,4-dimethoxy-6-methylbenzonitrile
CID 11435258
2-[(4-ethylphenyl)methyl]-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile
CID 57336134
1,3,5-trimethoxy-2-[2-(2,4,6-trimethoxyphenyl)ethynyl]benzene
CID 4255842
2-benzyl-4-tert-butyl-6-methylbenzonitrile
CID 20691436
4-methoxy-2-(2-phenylethoxy)benzonitrile
CID 20986806
4-methoxy-2-(3-phenylpropoxy)benzonitrile
CID 22685905
1-benzyl-4-methoxybenzene;molecular nitrogen
CID 175140604
benzylbenzene;methoxymethane
CID 161110966
4-benzyl-3-methoxyaniline
CID 22599955
2,4-dimethoxy-1-[(3-methoxyphenyl)methyl]benzene
CID 173405518
1-benzyl-4-bromo-2,5-dimethoxybenzene
CID 90014270

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4,6-dimethoxybenzonitrile?
The IUPAC name of 2-benzyl-4,6-dimethoxybenzonitrile (CID 101073971) is 2-benzyl-4,6-dimethoxybenzonitrile.
What is the SMILES notation for 2-benzyl-4,6-dimethoxybenzonitrile?
The canonical SMILES for 2-benzyl-4,6-dimethoxybenzonitrile is COc1cc(Cc2ccccc2)c(C#N)c(OC)c1.
What is the InChIKey of 2-benzyl-4,6-dimethoxybenzonitrile?
The InChIKey is BWKYXSXYTUNHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c1-18-14-9-13(8-12-6-4-3-5-7-12)15(11-17)16(10-14)19-2/h3-7,9-10H,8H2,1-2H3.
What are the key properties of 2-benzyl-4,6-dimethoxybenzonitrile?
2-benzyl-4,6-dimethoxybenzonitrile has a molecular weight of 253.30 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4,6-dimethoxybenzonitrile is sourced from PubChem (CID 101073971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).