1,2,3a,4-tetrahydrobenzo[e][1]benzofuran

C12H12O — CID 88795225

IUPAC1,2,3a,4-tetrahydrobenzo[e][1]benzofuran
SMILESC1=c2ccccc2=C2CCOC2C1
InChIInChI=1S/C12H12O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12/h1-5,12H,6-8H2
InChIKeyNYURRNBTANQMIV-UHFFFAOYSA-N
MW172.23 g/mol
LogP0.81
Rot. Bonds

About 1,2,3a,4-tetrahydrobenzo[e][1]benzofuran

1,2,3a,4-tetrahydrobenzo[e][1]benzofuran (PubChem CID 88795225) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is 1,2,3a,4-tetrahydrobenzo[e][1]benzofuran.

Molecular Properties

Compound Name1,2,3a,4-tetrahydrobenzo[e][1]benzofuran
PubChem CID88795225
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name1,2,3a,4-tetrahydrobenzo[e][1]benzofuran
SMILESC1=c2ccccc2=C2CCOC2C1
InChIInChI=1S/C12H12O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12/h1-5,12H,6-8H2
InChIKeyNYURRNBTANQMIV-UHFFFAOYSA-N
XLogP0.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-Oxabicyclo(2.2.1)hept-2-ene, 5,6-bis(methylene)-
CID 143374
4a,5a,9a,9b-Tetrahydrodibenzofuran
CID 153874
7-Tetrahydrobenzofuran
CID 17799099
6,7-Tetrahydroisobenzofuran
CID 21849955
1,2,4a,5a,9a,9b-Hexahydrodibenzofuran
CID 53819384
1,2,3,4,4a,5a,6,7-Octahydrodibenzofuran
CID 57346130
Hexahydrodibenzofuran
CID 66608734
Oxabicyclo[3.2.1]octadiene
CID 68853780
Hexahydro-6h-benzo[c]chromene
CID 69153329
2h-3,9a-Methano-1-benzoxepin
CID 132118365
7-Fluoro-4-methyl-2,3,7,7a-tetrahydro-1-benzofuran
CID 134238646
2-Fluoro-2,3,4,5-tetrahydro-1-benzofuran
CID 140534070

Frequently Asked Questions

What is the IUPAC name of 1,2,3a,4-tetrahydrobenzo[e][1]benzofuran?
The IUPAC name of 1,2,3a,4-tetrahydrobenzo[e][1]benzofuran (CID 88795225) is 1,2,3a,4-tetrahydrobenzo[e][1]benzofuran.
What is the SMILES notation for 1,2,3a,4-tetrahydrobenzo[e][1]benzofuran?
The canonical SMILES for 1,2,3a,4-tetrahydrobenzo[e][1]benzofuran is C1=c2ccccc2=C2CCOC2C1.
What is the InChIKey of 1,2,3a,4-tetrahydrobenzo[e][1]benzofuran?
The InChIKey is NYURRNBTANQMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12/h1-5,12H,6-8H2.
What are the key properties of 1,2,3a,4-tetrahydrobenzo[e][1]benzofuran?
1,2,3a,4-tetrahydrobenzo[e][1]benzofuran has a molecular weight of 172.23 g/mol, XLogP of 0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3a,4-tetrahydrobenzo[e][1]benzofuran is sourced from PubChem (CID 88795225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).