8-chloro-5-methoxy-4-methyl-3,4-dihydro-2H-naphthalen-1-one

C12H13ClO2 — CID 104546581

IUPAC8-chloro-5-methoxy-4-methyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1ccc(Cl)c2c1C(C)CCC2=O
InChIInChI=1S/C12H13ClO2/c1-7-3-5-9(14)12-8(13)4-6-10(15-2)11(7)12/h4,6-7H,3,5H2,1-2H3
InChIKeyHNMANJPMXDRQPL-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.43
Rot. Bonds1

About 8-chloro-5-methoxy-4-methyl-3,4-dihydro-2H-naphthalen-1-one

8-chloro-5-methoxy-4-methyl-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 104546581) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 8-chloro-5-methoxy-4-methyl-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name8-chloro-5-methoxy-4-methyl-3,4-dihydro-2H-naphthalen-1-one
PubChem CID104546581
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name8-chloro-5-methoxy-4-methyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1ccc(Cl)c2c1C(C)CCC2=O
InChIInChI=1S/C12H13ClO2/c1-7-3-5-9(14)12-8(13)4-6-10(15-2)11(7)12/h4,6-7H,3,5H2,1-2H3
InChIKeyHNMANJPMXDRQPL-UHFFFAOYSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-methoxy-4-methyl-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 8-chloro-5-methoxy-4-methyl-3,4-dihydro-2H-naphthalen-1-one (CID 104546581) is 8-chloro-5-methoxy-4-methyl-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 8-chloro-5-methoxy-4-methyl-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 8-chloro-5-methoxy-4-methyl-3,4-dihydro-2H-naphthalen-1-one is COc1ccc(Cl)c2c1C(C)CCC2=O.
What is the InChIKey of 8-chloro-5-methoxy-4-methyl-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is HNMANJPMXDRQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-7-3-5-9(14)12-8(13)4-6-10(15-2)11(7)12/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 8-chloro-5-methoxy-4-methyl-3,4-dihydro-2H-naphthalen-1-one?
8-chloro-5-methoxy-4-methyl-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 224.69 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-methoxy-4-methyl-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 104546581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).