5-chloro-1,1-dimethyl-3,4-dihydronaphthalen-2-one

C12H13ClO — CID 115011001

IUPAC5-chloro-1,1-dimethyl-3,4-dihydronaphthalen-2-one
SMILESCC1(C)C(=O)CCc2c(Cl)cccc21
InChIInChI=1S/C12H13ClO/c1-12(2)9-4-3-5-10(13)8(9)6-7-11(12)14/h3-5H,6-7H2,1-2H3
InChIKeyQSVKBXFTJDVOMQ-UHFFFAOYSA-N
MW208.69 g/mol
LogP3.13
Rot. Bonds

About 5-chloro-1,1-dimethyl-3,4-dihydronaphthalen-2-one

5-chloro-1,1-dimethyl-3,4-dihydronaphthalen-2-one (PubChem CID 115011001) has the molecular formula C12H13ClO and a molecular weight of 208.69 g/mol. Its IUPAC name is 5-chloro-1,1-dimethyl-3,4-dihydronaphthalen-2-one.

Molecular Properties

Compound Name5-chloro-1,1-dimethyl-3,4-dihydronaphthalen-2-one
PubChem CID115011001
Molecular FormulaC12H13ClO
Molecular Weight208.69 g/mol
Exact Mass208.07
IUPAC Name5-chloro-1,1-dimethyl-3,4-dihydronaphthalen-2-one
SMILESCC1(C)C(=O)CCc2c(Cl)cccc21
InChIInChI=1S/C12H13ClO/c1-12(2)9-4-3-5-10(13)8(9)6-7-11(12)14/h3-5H,6-7H2,1-2H3
InChIKeyQSVKBXFTJDVOMQ-UHFFFAOYSA-N
XLogP3.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-chloro-1,1-dimethyl-3,4-dihydronaphthalen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,1-dimethyl-3,4-dihydronaphthalen-2-one?
The IUPAC name of 5-chloro-1,1-dimethyl-3,4-dihydronaphthalen-2-one (CID 115011001) is 5-chloro-1,1-dimethyl-3,4-dihydronaphthalen-2-one.
What is the SMILES notation for 5-chloro-1,1-dimethyl-3,4-dihydronaphthalen-2-one?
The canonical SMILES for 5-chloro-1,1-dimethyl-3,4-dihydronaphthalen-2-one is CC1(C)C(=O)CCc2c(Cl)cccc21.
What is the InChIKey of 5-chloro-1,1-dimethyl-3,4-dihydronaphthalen-2-one?
The InChIKey is QSVKBXFTJDVOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO/c1-12(2)9-4-3-5-10(13)8(9)6-7-11(12)14/h3-5H,6-7H2,1-2H3.
What are the key properties of 5-chloro-1,1-dimethyl-3,4-dihydronaphthalen-2-one?
5-chloro-1,1-dimethyl-3,4-dihydronaphthalen-2-one has a molecular weight of 208.69 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,1-dimethyl-3,4-dihydronaphthalen-2-one is sourced from PubChem (CID 115011001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).