(3,4-dichlorophenyl)-(oxiran-2-yl)methanone

C9H6Cl2O2 — CID 116826504

IUPAC(3,4-dichlorophenyl)-(oxiran-2-yl)methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)C1CO1
InChIInChI=1S/C9H6Cl2O2/c10-6-2-1-5(3-7(6)11)9(12)8-4-13-8/h1-3,8H,4H2
InChIKeyGBEHAOOTOXGYDX-UHFFFAOYSA-N
MW217.05 g/mol
LogP2.57
Rot. Bonds2

About (3,4-dichlorophenyl)-(oxiran-2-yl)methanone

(3,4-dichlorophenyl)-(oxiran-2-yl)methanone (PubChem CID 116826504) has the molecular formula C9H6Cl2O2 and a molecular weight of 217.05 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-(oxiran-2-yl)methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-(oxiran-2-yl)methanone
PubChem CID116826504
Molecular FormulaC9H6Cl2O2
Molecular Weight217.05 g/mol
Exact Mass215.97
IUPAC Name(3,4-dichlorophenyl)-(oxiran-2-yl)methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)C1CO1
InChIInChI=1S/C9H6Cl2O2/c10-6-2-1-5(3-7(6)11)9(12)8-4-13-8/h1-3,8H,4H2
InChIKeyGBEHAOOTOXGYDX-UHFFFAOYSA-N
XLogP2.57
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.05
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

cyclopropyl-(3,4-dichlorophenyl)methanone
CID 19806646
(3,4-dichlorophenyl)-[(2S)-2,3-dimethylcyclopropyl]methanone
CID 126593158
cyclobutyl-(3,4-dichlorophenyl)methanone
CID 24724150
cyclohexyl-(3,4-dichlorophenyl)methanone
CID 11601310
cycloheptyl-(3,4-dichlorophenyl)methanone
CID 63490974
3,4-dichloro-N-[[(2S)-oxiran-2-yl]methyl]benzamide
CID 97180754
oxiran-2-yl(phenyl)methanone
CID 11788375
(4-chlorophenyl)-(1,3-dioxolan-4-yl)methanone
CID 14675569
(3-bromophenyl)-(oxiran-2-yl)methanone
CID 116826508
(3,4-dichlorophenyl)-(3,5-dimethylmorpholin-4-yl)methanone
CID 110292311
trans-(1S,2S)-2-(3,4-dichlorobenzoyl)-1-methylcyclopropane-1-carboxylic acid
CID 71766497
(3,4-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 81494502

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-(oxiran-2-yl)methanone?
The IUPAC name of (3,4-dichlorophenyl)-(oxiran-2-yl)methanone (CID 116826504) is (3,4-dichlorophenyl)-(oxiran-2-yl)methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-(oxiran-2-yl)methanone?
The canonical SMILES for (3,4-dichlorophenyl)-(oxiran-2-yl)methanone is O=C(c1ccc(Cl)c(Cl)c1)C1CO1.
What is the InChIKey of (3,4-dichlorophenyl)-(oxiran-2-yl)methanone?
The InChIKey is GBEHAOOTOXGYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2O2/c10-6-2-1-5(3-7(6)11)9(12)8-4-13-8/h1-3,8H,4H2.
What are the key properties of (3,4-dichlorophenyl)-(oxiran-2-yl)methanone?
(3,4-dichlorophenyl)-(oxiran-2-yl)methanone has a molecular weight of 217.05 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-(oxiran-2-yl)methanone is sourced from PubChem (CID 116826504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).