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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Related Compounds

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CID 20823189
1,2-dihydrobenzo[f][1,2]benzodioxine;sulfuric acid
CID 174714476
12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene
CID 101060260
9-bromo-1,2-dihydrobenzo[e][1]benzofuran
CID 171477282
12H-benzo[a]xanthene;hydrate
CID 174249358
N-[(E)-2,3-dihydrobenzo[f]chromen-1-ylideneamino]benzamide
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4,5-diphenyl-2,3-dihydro-1-benzofuran
CID 154231459
2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile
CID 167433276
14-chloro-13,15-dioxa-14-phosphapentacyclo[14.8.0.03,12.04,9.019,24]tetracosa-1(16),3(12),4,6,8,10,17,19,21,23-decaene
CID 20820440
(2,3-dihydrobenzo[f]chromen-1-ylideneamino)thiourea
CID 2806980
3,25-dioxa-29,31-dithiaheptacyclo[25.5.1.04,13.07,12.015,24.016,21.030,33]tritriaconta-1(32),4(13),5,7,9,11,15(24),16,18,20,22,27,30(33)-tridecaene
CID 102396441

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).