8-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene

C10H13ClO — CID 134221475

IUPAC8-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene
SMILESCC1COCC2C(Cl)=CC=CC12
InChIInChI=1S/C10H13ClO/c1-7-5-12-6-9-8(7)3-2-4-10(9)11/h2-4,7-9H,5-6H2,1H3
InChIKeyQITDQRTZZQEELR-UHFFFAOYSA-N
MW184.67 g/mol
LogP2.58
Rot. Bonds

About 8-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene

8-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene (PubChem CID 134221475) has the molecular formula C10H13ClO and a molecular weight of 184.67 g/mol. Its IUPAC name is 8-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene.

Molecular Properties

Compound Name8-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene
PubChem CID134221475
Molecular FormulaC10H13ClO
Molecular Weight184.67 g/mol
Exact Mass184.07
IUPAC Name8-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene
SMILESCC1COCC2C(Cl)=CC=CC12
InChIInChI=1S/C10H13ClO/c1-7-5-12-6-9-8(7)3-2-4-10(9)11/h2-4,7-9H,5-6H2,1H3
InChIKeyQITDQRTZZQEELR-UHFFFAOYSA-N
XLogP2.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene?
The IUPAC name of 8-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene (CID 134221475) is 8-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene.
What is the SMILES notation for 8-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene?
The canonical SMILES for 8-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene is CC1COCC2C(Cl)=CC=CC12.
What is the InChIKey of 8-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene?
The InChIKey is QITDQRTZZQEELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO/c1-7-5-12-6-9-8(7)3-2-4-10(9)11/h2-4,7-9H,5-6H2,1H3.
What are the key properties of 8-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene?
8-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene has a molecular weight of 184.67 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 8-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene is sourced from PubChem (CID 134221475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).