7-hydroxy-5-methyl-3,3a,4,7,7a,7b-hexahydro-1aH-oxireno[2,3-c]isochromene-3-carbonitrile

C11H13NO3 — CID 148797073

IUPAC7-hydroxy-5-methyl-3,3a,4,7,7a,7b-hexahydro-1aH-oxireno[2,3-c]isochromene-3-carbonitrile
SMILESCC1=CC(O)C2C(C1)C(C#N)OC1OC12
InChIInChI=1S/C11H13NO3/c1-5-2-6-8(4-12)14-11-10(15-11)9(6)7(13)3-5/h3,6-11,13H,2H2,1H3
InChIKeyONHINMYSDBODDW-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.58
Rot. Bonds

About 7-hydroxy-5-methyl-3,3a,4,7,7a,7b-hexahydro-1aH-oxireno[2,3-c]isochromene-3-carbonitrile

7-hydroxy-5-methyl-3,3a,4,7,7a,7b-hexahydro-1aH-oxireno[2,3-c]isochromene-3-carbonitrile (PubChem CID 148797073) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 7-hydroxy-5-methyl-3,3a,4,7,7a,7b-hexahydro-1aH-oxireno[2,3-c]isochromene-3-carbonitrile.

Molecular Properties

Compound Name7-hydroxy-5-methyl-3,3a,4,7,7a,7b-hexahydro-1aH-oxireno[2,3-c]isochromene-3-carbonitrile
PubChem CID148797073
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name7-hydroxy-5-methyl-3,3a,4,7,7a,7b-hexahydro-1aH-oxireno[2,3-c]isochromene-3-carbonitrile
SMILESCC1=CC(O)C2C(C1)C(C#N)OC1OC12
InChIInChI=1S/C11H13NO3/c1-5-2-6-8(4-12)14-11-10(15-11)9(6)7(13)3-5/h3,6-11,13H,2H2,1H3
InChIKeyONHINMYSDBODDW-UHFFFAOYSA-N
XLogP0.58
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-5-methyl-3,3a,4,7,7a,7b-hexahydro-1aH-oxireno[2,3-c]isochromene-3-carbonitrile?
The IUPAC name of 7-hydroxy-5-methyl-3,3a,4,7,7a,7b-hexahydro-1aH-oxireno[2,3-c]isochromene-3-carbonitrile (CID 148797073) is 7-hydroxy-5-methyl-3,3a,4,7,7a,7b-hexahydro-1aH-oxireno[2,3-c]isochromene-3-carbonitrile.
What is the SMILES notation for 7-hydroxy-5-methyl-3,3a,4,7,7a,7b-hexahydro-1aH-oxireno[2,3-c]isochromene-3-carbonitrile?
The canonical SMILES for 7-hydroxy-5-methyl-3,3a,4,7,7a,7b-hexahydro-1aH-oxireno[2,3-c]isochromene-3-carbonitrile is CC1=CC(O)C2C(C1)C(C#N)OC1OC12.
What is the InChIKey of 7-hydroxy-5-methyl-3,3a,4,7,7a,7b-hexahydro-1aH-oxireno[2,3-c]isochromene-3-carbonitrile?
The InChIKey is ONHINMYSDBODDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-5-2-6-8(4-12)14-11-10(15-11)9(6)7(13)3-5/h3,6-11,13H,2H2,1H3.
What are the key properties of 7-hydroxy-5-methyl-3,3a,4,7,7a,7b-hexahydro-1aH-oxireno[2,3-c]isochromene-3-carbonitrile?
7-hydroxy-5-methyl-3,3a,4,7,7a,7b-hexahydro-1aH-oxireno[2,3-c]isochromene-3-carbonitrile has a molecular weight of 207.23 g/mol, XLogP of 0.58, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-5-methyl-3,3a,4,7,7a,7b-hexahydro-1aH-oxireno[2,3-c]isochromene-3-carbonitrile is sourced from PubChem (CID 148797073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).