1,2-dihydrobenzo[e][1]benzofuran;hydrate

C12H12O2 — CID 118007569

IUPAC1,2-dihydrobenzo[e][1]benzofuran;hydrate
SMILESO.c1ccc2c3c(ccc2c1)OCC3
InChIInChI=1S/C12H10O.H2O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12;/h1-6H,7-8H2;1H2
InChIKeyZHRNEDXSBJXXQM-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.95
Rot. Bonds

About 1,2-dihydrobenzo[e][1]benzofuran;hydrate

1,2-dihydrobenzo[e][1]benzofuran;hydrate (PubChem CID 118007569) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 1,2-dihydrobenzo[e][1]benzofuran;hydrate.

Molecular Properties

Compound Name1,2-dihydrobenzo[e][1]benzofuran;hydrate
PubChem CID118007569
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name1,2-dihydrobenzo[e][1]benzofuran;hydrate
SMILESO.c1ccc2c3c(ccc2c1)OCC3
InChIInChI=1S/C12H10O.H2O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12;/h1-6H,7-8H2;1H2
InChIKeyZHRNEDXSBJXXQM-UHFFFAOYSA-N
XLogP1.95
TPSA40.73 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2-dihydrobenzo[e][1]benzofuran;hydrate?
The IUPAC name of 1,2-dihydrobenzo[e][1]benzofuran;hydrate (CID 118007569) is 1,2-dihydrobenzo[e][1]benzofuran;hydrate.
What is the SMILES notation for 1,2-dihydrobenzo[e][1]benzofuran;hydrate?
The canonical SMILES for 1,2-dihydrobenzo[e][1]benzofuran;hydrate is O.c1ccc2c3c(ccc2c1)OCC3.
What is the InChIKey of 1,2-dihydrobenzo[e][1]benzofuran;hydrate?
The InChIKey is ZHRNEDXSBJXXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O.H2O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12;/h1-6H,7-8H2;1H2.
What are the key properties of 1,2-dihydrobenzo[e][1]benzofuran;hydrate?
1,2-dihydrobenzo[e][1]benzofuran;hydrate has a molecular weight of 188.23 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydrobenzo[e][1]benzofuran;hydrate is sourced from PubChem (CID 118007569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).