2-[(4-chlorophenyl)methyl]cyclopentan-1-one;methyl formate

C14H17ClO3 — CID 174804298

IUPAC2-[(4-chlorophenyl)methyl]cyclopentan-1-one;methyl formate
SMILESCOC=O.O=C1CCCC1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO.C2H4O2/c13-11-6-4-9(5-7-11)8-10-2-1-3-12(10)14;1-4-2-3/h4-7,10H,1-3,8H2;2H,1H3
InChIKeyZAVNFCCEZDOYKZ-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.04
Rot. Bonds3

About 2-[(4-chlorophenyl)methyl]cyclopentan-1-one;methyl formate

2-[(4-chlorophenyl)methyl]cyclopentan-1-one;methyl formate (PubChem CID 174804298) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]cyclopentan-1-one;methyl formate.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]cyclopentan-1-one;methyl formate
PubChem CID174804298
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Name2-[(4-chlorophenyl)methyl]cyclopentan-1-one;methyl formate
SMILESCOC=O.O=C1CCCC1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO.C2H4O2/c13-11-6-4-9(5-7-11)8-10-2-1-3-12(10)14;1-4-2-3/h4-7,10H,1-3,8H2;2H,1H3
InChIKeyZAVNFCCEZDOYKZ-UHFFFAOYSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxyphenyl)methyl]cyclopentan-1-one
CID 11790327
2-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclohexan-1-one
CID 82185910
2-[(4-methylphenyl)methyl]cyclopentan-1-one
CID 18714737
2-[(4-chloro-3-fluorophenyl)methyl]cyclopentan-1-one
CID 107882808
methyl 3-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 54291648
2-[2-[(4-chlorophenyl)methyl-methylamino]ethyl]cyclopentan-1-one
CID 79569131
2-[2-(4-chlorophenyl)-2-oxoethyl]cyclopentan-1-one
CID 14381767
6-[(4-chlorophenyl)methyl]piperidin-2-one;ethane
CID 142132062
(2S)-2-[(3-methoxyphenyl)methyl]cyclohexan-1-one
CID 57106440
2-[2-(4-chlorophenyl)sulfanyl-3-methylbut-2-enyl]cyclohexan-1-one
CID 13379109
2-[2-[(4-chlorophenyl)methylsulfonyl]ethyl]cyclopentan-1-one
CID 114792723
4-[(2-oxocyclohexyl)methyl]benzamide
CID 18698705

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]cyclopentan-1-one;methyl formate?
The IUPAC name of 2-[(4-chlorophenyl)methyl]cyclopentan-1-one;methyl formate (CID 174804298) is 2-[(4-chlorophenyl)methyl]cyclopentan-1-one;methyl formate.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]cyclopentan-1-one;methyl formate?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]cyclopentan-1-one;methyl formate is COC=O.O=C1CCCC1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]cyclopentan-1-one;methyl formate?
The InChIKey is ZAVNFCCEZDOYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO.C2H4O2/c13-11-6-4-9(5-7-11)8-10-2-1-3-12(10)14;1-4-2-3/h4-7,10H,1-3,8H2;2H,1H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]cyclopentan-1-one;methyl formate?
2-[(4-chlorophenyl)methyl]cyclopentan-1-one;methyl formate has a molecular weight of 268.74 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]cyclopentan-1-one;methyl formate is sourced from PubChem (CID 174804298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).