2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)acetonitrile

C15H17NO2 — CID 117360041

IUPAC2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)acetonitrile
SMILESCOc1cc(CC#N)c(OC)c2c1C1CCC2C1
InChIInChI=1S/C15H17NO2/c1-17-12-8-11(5-6-16)15(18-2)14-10-4-3-9(7-10)13(12)14/h8-10H,3-5,7H2,1-2H3
InChIKeyNAXGQEBJMALJBT-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.13
Rot. Bonds3

About 2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)acetonitrile

2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)acetonitrile (PubChem CID 117360041) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)acetonitrile.

Molecular Properties

Compound Name2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)acetonitrile
PubChem CID117360041
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)acetonitrile
SMILESCOc1cc(CC#N)c(OC)c2c1C1CCC2C1
InChIInChI=1S/C15H17NO2/c1-17-12-8-11(5-6-16)15(18-2)14-10-4-3-9(7-10)13(12)14/h8-10H,3-5,7H2,1-2H3
InChIKeyNAXGQEBJMALJBT-UHFFFAOYSA-N
XLogP3.13
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethanol
CID 117373858
4-(isocyanatomethyl)-3,6-dimethoxytricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 117401814
1-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)propan-2-ol
CID 117410596
2-(3-fluoro-2,4,5-trimethoxyphenyl)acetonitrile
CID 117322895
2-(5-bromo-2,3-dimethoxyphenyl)acetonitrile
CID 10400157
2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-2-oxoacetic acid
CID 117442186
[1-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)cyclopentyl]methanamine
CID 117485715
3-amino-2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)propanoic acid
CID 117470596
4-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-4-oxobutanoic acid;zinc
CID 67884422
2-(5-formyl-2,3-dimethoxyphenyl)acetonitrile
CID 117293177
2-[4-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetonitrile
CID 130132944
2-(6,7-dimethoxy-2,3-dihydro-1-benzofuran-4-yl)acetonitrile
CID 10680376

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)acetonitrile?
The IUPAC name of 2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)acetonitrile (CID 117360041) is 2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)acetonitrile.
What is the SMILES notation for 2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)acetonitrile?
The canonical SMILES for 2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)acetonitrile is COc1cc(CC#N)c(OC)c2c1C1CCC2C1.
What is the InChIKey of 2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)acetonitrile?
The InChIKey is NAXGQEBJMALJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-17-12-8-11(5-6-16)15(18-2)14-10-4-3-9(7-10)13(12)14/h8-10H,3-5,7H2,1-2H3.
What are the key properties of 2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)acetonitrile?
2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)acetonitrile has a molecular weight of 243.31 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)acetonitrile is sourced from PubChem (CID 117360041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).