7-(iodomethyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene

C11H13IO2 — CID 46849743

IUPAC7-(iodomethyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene
SMILESCOc1cc2c(cc1OC)C(CI)C2
InChIInChI=1S/C11H13IO2/c1-13-10-4-7-3-8(6-12)9(7)5-11(10)14-2/h4-5,8H,3,6H2,1-2H3
InChIKeyXBSLBLBOMLAYDP-UHFFFAOYSA-N
MW304.13 g/mol
LogP2.78
Rot. Bonds3

About 7-(iodomethyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene

7-(iodomethyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene (PubChem CID 46849743) has the molecular formula C11H13IO2 and a molecular weight of 304.13 g/mol. Its IUPAC name is 7-(iodomethyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene.

Molecular Properties

Compound Name7-(iodomethyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene
PubChem CID46849743
Molecular FormulaC11H13IO2
Molecular Weight304.13 g/mol
Exact Mass304.00
IUPAC Name7-(iodomethyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene
SMILESCOc1cc2c(cc1OC)C(CI)C2
InChIInChI=1S/C11H13IO2/c1-13-10-4-7-3-8(6-12)9(7)5-11(10)14-2/h4-5,8H,3,6H2,1-2H3
InChIKeyXBSLBLBOMLAYDP-UHFFFAOYSA-N
XLogP2.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(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
2-(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile
CID 19092198
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
N'-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N'-methylethane-1,2-diamine
CID 68533266
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
(8R,10S)-10-(iodomethyl)-3,4,5,14,15,16-hexamethoxy-9-methylidenetricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-8-ol
CID 10030597
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile;sulfane
CID 159291041
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 7055845
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl chloride
CID 88889516

Frequently Asked Questions

What is the IUPAC name of 7-(iodomethyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene?
The IUPAC name of 7-(iodomethyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene (CID 46849743) is 7-(iodomethyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene.
What is the SMILES notation for 7-(iodomethyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene?
The canonical SMILES for 7-(iodomethyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene is COc1cc2c(cc1OC)C(CI)C2.
What is the InChIKey of 7-(iodomethyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene?
The InChIKey is XBSLBLBOMLAYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO2/c1-13-10-4-7-3-8(6-12)9(7)5-11(10)14-2/h4-5,8H,3,6H2,1-2H3.
What are the key properties of 7-(iodomethyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene?
7-(iodomethyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene has a molecular weight of 304.13 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(iodomethyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene is sourced from PubChem (CID 46849743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).