3-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentan-1-one

C13H14Cl2O — CID 116538466

IUPAC3-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentan-1-one
SMILESCC1(Cc2ccc(Cl)c(Cl)c2)CCC(=O)C1
InChIInChI=1S/C13H14Cl2O/c1-13(5-4-10(16)8-13)7-9-2-3-11(14)12(15)6-9/h2-3,6H,4-5,7-8H2,1H3
InChIKeyOMBNCQFXHYTPQE-UHFFFAOYSA-N
MW257.16 g/mol
LogP4.30
Rot. Bonds2

About 3-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentan-1-one

3-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentan-1-one (PubChem CID 116538466) has the molecular formula C13H14Cl2O and a molecular weight of 257.16 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentan-1-one.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentan-1-one
PubChem CID116538466
Molecular FormulaC13H14Cl2O
Molecular Weight257.16 g/mol
Exact Mass256.04
IUPAC Name3-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentan-1-one
SMILESCC1(Cc2ccc(Cl)c(Cl)c2)CCC(=O)C1
InChIInChI=1S/C13H14Cl2O/c1-13(5-4-10(16)8-13)7-9-2-3-11(14)12(15)6-9/h2-3,6H,4-5,7-8H2,1H3
InChIKeyOMBNCQFXHYTPQE-UHFFFAOYSA-N
XLogP4.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentan-1-one?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentan-1-one (CID 116538466) is 3-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentan-1-one.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentan-1-one?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentan-1-one is CC1(Cc2ccc(Cl)c(Cl)c2)CCC(=O)C1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentan-1-one?
The InChIKey is OMBNCQFXHYTPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O/c1-13(5-4-10(16)8-13)7-9-2-3-11(14)12(15)6-9/h2-3,6H,4-5,7-8H2,1H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentan-1-one?
3-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentan-1-one has a molecular weight of 257.16 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentan-1-one is sourced from PubChem (CID 116538466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).