2-(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile

C12H13NO2 — CID 19092198

IUPAC2-(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile
SMILESCOc1cc2c(cc1OC)C(CC#N)C2
InChIInChI=1S/C12H13NO2/c1-14-11-6-9-5-8(3-4-13)10(9)7-12(11)15-2/h6-8H,3,5H2,1-2H3
InChIKeyVHLSRLSRIBTDIV-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.26
Rot. Bonds3

About 2-(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile

2-(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile (PubChem CID 19092198) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile
PubChem CID19092198
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile
SMILESCOc1cc2c(cc1OC)C(CC#N)C2
InChIInChI=1S/C12H13NO2/c1-14-11-6-9-5-8(3-4-13)10(9)7-12(11)15-2/h6-8H,3,5H2,1-2H3
InChIKeyVHLSRLSRIBTDIV-UHFFFAOYSA-N
XLogP2.26
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-(iodomethyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene
CID 46849743
(7S)-3,4-dimethoxy-7-propylbicyclo[4.2.0]octa-1,3,5-triene
CID 147197844
1-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N,N-dimethylmethanamine
CID 175747114
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile;sulfane
CID 159291041
3-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]propan-1-amine
CID 68972528
[(7S)-7-(aminomethyl)-4-methoxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl] hypochlorite
CID 134409805
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile
CID 7157143
2-(5,7-dimethoxy-3,4-dioxo-1,2-dihydronaphthalen-2-yl)acetonitrile
CID 101467916
N'-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N'-methylethane-1,2-diamine
CID 68533266
ethane;2-(2,3,8,9-tetramethoxy-11,12-dihydrobenzo[i]phenanthridin-11-yl)acetonitrile
CID 142897203
1-(6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-N-methylmethanamine
CID 84633542
5,6-dimethoxy-2,3-dihydro-1H-indene-1,2-diol
CID 71395890

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile?
The IUPAC name of 2-(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile (CID 19092198) is 2-(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile.
What is the SMILES notation for 2-(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile?
The canonical SMILES for 2-(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile is COc1cc2c(cc1OC)C(CC#N)C2.
What is the InChIKey of 2-(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile?
The InChIKey is VHLSRLSRIBTDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-14-11-6-9-5-8(3-4-13)10(9)7-12(11)15-2/h6-8H,3,5H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile?
2-(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile has a molecular weight of 203.24 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile is sourced from PubChem (CID 19092198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).