3-chloro-2-methyl-2,3-dihydroinden-1-one

C10H9ClO — CID 14291532

IUPAC3-chloro-2-methyl-2,3-dihydroinden-1-one
SMILESCC1C(=O)c2ccccc2C1Cl
InChIInChI=1S/C10H9ClO/c1-6-9(11)7-4-2-3-5-8(7)10(6)12/h2-6,9H,1H3
InChIKeyQPSWSLXTSDUUNT-UHFFFAOYSA-N
MW180.63 g/mol
LogP2.80
Rot. Bonds

About 3-chloro-2-methyl-2,3-dihydroinden-1-one

3-chloro-2-methyl-2,3-dihydroinden-1-one (PubChem CID 14291532) has the molecular formula C10H9ClO and a molecular weight of 180.63 g/mol. Its IUPAC name is 3-chloro-2-methyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name3-chloro-2-methyl-2,3-dihydroinden-1-one
PubChem CID14291532
Molecular FormulaC10H9ClO
Molecular Weight180.63 g/mol
Exact Mass180.03
IUPAC Name3-chloro-2-methyl-2,3-dihydroinden-1-one
SMILESCC1C(=O)c2ccccc2C1Cl
InChIInChI=1S/C10H9ClO/c1-6-9(11)7-4-2-3-5-8(7)10(6)12/h2-6,9H,1H3
InChIKeyQPSWSLXTSDUUNT-UHFFFAOYSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-2,3-dihydroinden-1-one?
The IUPAC name of 3-chloro-2-methyl-2,3-dihydroinden-1-one (CID 14291532) is 3-chloro-2-methyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 3-chloro-2-methyl-2,3-dihydroinden-1-one?
The canonical SMILES for 3-chloro-2-methyl-2,3-dihydroinden-1-one is CC1C(=O)c2ccccc2C1Cl.
What is the InChIKey of 3-chloro-2-methyl-2,3-dihydroinden-1-one?
The InChIKey is QPSWSLXTSDUUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO/c1-6-9(11)7-4-2-3-5-8(7)10(6)12/h2-6,9H,1H3.
What are the key properties of 3-chloro-2-methyl-2,3-dihydroinden-1-one?
3-chloro-2-methyl-2,3-dihydroinden-1-one has a molecular weight of 180.63 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 14291532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).