4aH-isochromene;hydrochloride

C9H9ClO — CID 67902852

IUPAC4aH-isochromene;hydrochloride
SMILESC1=CC2=COC=CC2C=C1.Cl
InChIInChI=1S/C9H8O.ClH/c1-2-4-9-7-10-6-5-8(9)3-1;/h1-8H;1H
InChIKeyHLFQSYOVGHSKPP-UHFFFAOYSA-N
MW168.62 g/mol
LogP2.58
Rot. Bonds

About 4aH-isochromene;hydrochloride

4aH-isochromene;hydrochloride (PubChem CID 67902852) has the molecular formula C9H9ClO and a molecular weight of 168.62 g/mol. Its IUPAC name is 4aH-isochromene;hydrochloride.

Molecular Properties

Compound Name4aH-isochromene;hydrochloride
PubChem CID67902852
Molecular FormulaC9H9ClO
Molecular Weight168.62 g/mol
Exact Mass168.03
IUPAC Name4aH-isochromene;hydrochloride
SMILESC1=CC2=COC=CC2C=C1.Cl
InChIInChI=1S/C9H8O.ClH/c1-2-4-9-7-10-6-5-8(9)3-1;/h1-8H;1H
InChIKeyHLFQSYOVGHSKPP-UHFFFAOYSA-N
XLogP2.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.62
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4aH-isochromene;hydrochloride?
The IUPAC name of 4aH-isochromene;hydrochloride (CID 67902852) is 4aH-isochromene;hydrochloride.
What is the SMILES notation for 4aH-isochromene;hydrochloride?
The canonical SMILES for 4aH-isochromene;hydrochloride is C1=CC2=COC=CC2C=C1.Cl.
What is the InChIKey of 4aH-isochromene;hydrochloride?
The InChIKey is HLFQSYOVGHSKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O.ClH/c1-2-4-9-7-10-6-5-8(9)3-1;/h1-8H;1H.
What are the key properties of 4aH-isochromene;hydrochloride?
4aH-isochromene;hydrochloride has a molecular weight of 168.62 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4aH-isochromene;hydrochloride is sourced from PubChem (CID 67902852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).