2,6,7,8-tetrahydro-1H-as-indacen-3-one

C12H12O — CID 638795

IUPAC2,6,7,8-tetrahydro-1H-as-indacen-3-one
SMILESO=C1CCc2c1ccc1c2CCC1
InChIInChI=1S/C12H12O/c13-12-7-6-10-9-3-1-2-8(9)4-5-11(10)12/h4-5H,1-3,6-7H2
InChIKeyPRGSEJOOVBWISD-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.30
Rot. Bonds

About 2,6,7,8-tetrahydro-1H-as-indacen-3-one

2,6,7,8-tetrahydro-1H-as-indacen-3-one (PubChem CID 638795) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is 2,6,7,8-tetrahydro-1H-as-indacen-3-one.

Molecular Properties

Compound Name2,6,7,8-tetrahydro-1H-as-indacen-3-one
PubChem CID638795
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name2,6,7,8-tetrahydro-1H-as-indacen-3-one
SMILESO=C1CCc2c1ccc1c2CCC1
InChIInChI=1S/C12H12O/c13-12-7-6-10-9-3-1-2-8(9)4-5-11(10)12/h4-5H,1-3,6-7H2
InChIKeyPRGSEJOOVBWISD-UHFFFAOYSA-N
XLogP2.30
TPSA17.07 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 ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6,7,8-tetrahydro-1H-as-indacen-3-one?
The IUPAC name of 2,6,7,8-tetrahydro-1H-as-indacen-3-one (CID 638795) is 2,6,7,8-tetrahydro-1H-as-indacen-3-one.
What is the SMILES notation for 2,6,7,8-tetrahydro-1H-as-indacen-3-one?
The canonical SMILES for 2,6,7,8-tetrahydro-1H-as-indacen-3-one is O=C1CCc2c1ccc1c2CCC1.
What is the InChIKey of 2,6,7,8-tetrahydro-1H-as-indacen-3-one?
The InChIKey is PRGSEJOOVBWISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O/c13-12-7-6-10-9-3-1-2-8(9)4-5-11(10)12/h4-5H,1-3,6-7H2.
What are the key properties of 2,6,7,8-tetrahydro-1H-as-indacen-3-one?
2,6,7,8-tetrahydro-1H-as-indacen-3-one has a molecular weight of 172.23 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,7,8-tetrahydro-1H-as-indacen-3-one is sourced from PubChem (CID 638795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).