2-chloro-1-[2-(2,2-dichloro-1-methylcyclopropyl)phenyl]ethanone

C12H11Cl3O — CID 162640058

IUPAC2-chloro-1-[2-(2,2-dichloro-1-methylcyclopropyl)phenyl]ethanone
SMILESCC1(c2ccccc2C(=O)CCl)CC1(Cl)Cl
InChIInChI=1S/C12H11Cl3O/c1-11(7-12(11,14)15)9-5-3-2-4-8(9)10(16)6-13/h2-5H,6-7H2,1H3
InChIKeyQVGITXRITDBADU-UHFFFAOYSA-N
MW277.58 g/mol
LogP3.94
Rot. Bonds3

About 2-chloro-1-[2-(2,2-dichloro-1-methylcyclopropyl)phenyl]ethanone

2-chloro-1-[2-(2,2-dichloro-1-methylcyclopropyl)phenyl]ethanone (PubChem CID 162640058) has the molecular formula C12H11Cl3O and a molecular weight of 277.58 g/mol. Its IUPAC name is 2-chloro-1-[2-(2,2-dichloro-1-methylcyclopropyl)phenyl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2-(2,2-dichloro-1-methylcyclopropyl)phenyl]ethanone
PubChem CID162640058
Molecular FormulaC12H11Cl3O
Molecular Weight277.58 g/mol
Exact Mass275.99
IUPAC Name2-chloro-1-[2-(2,2-dichloro-1-methylcyclopropyl)phenyl]ethanone
SMILESCC1(c2ccccc2C(=O)CCl)CC1(Cl)Cl
InChIInChI=1S/C12H11Cl3O/c1-11(7-12(11,14)15)9-5-3-2-4-8(9)10(16)6-13/h2-5H,6-7H2,1H3
InChIKeyQVGITXRITDBADU-UHFFFAOYSA-N
XLogP3.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.58
LogP ≤ 53.94
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

1-(6-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-chloro(1,2-13C2)ethanone
CID 169433412
2-(2-chloroacetyl)thiobenzaldehyde
CID 54082959
2-(1-methylcyclopropyl)benzoyl chloride
CID 118196176
1-(2-amino-3-pyridinyl)-2-chloroethanone
CID 88729887
2-chloro-1-(2,3-difluoro-4-methylphenyl)ethanone
CID 130981144
2-[2-(2-chloroacetyl)phenyl]-2-hydroxyacetic acid
CID 19743044
(3R)-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 1425587
2,2-dichloro-N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1-methylcyclopropane-1-carboxamide
CID 111110680
2-chloro-1-(2-prop-2-enoxyphenyl)ethanone
CID 12579607
2-chloro-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethanone
CID 53416731
2-(1-chlorocyclobutyl)benzoic acid
CID 174912911
2-propanoylbenzenesulfinate
CID 138671512

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-(2,2-dichloro-1-methylcyclopropyl)phenyl]ethanone?
The IUPAC name of 2-chloro-1-[2-(2,2-dichloro-1-methylcyclopropyl)phenyl]ethanone (CID 162640058) is 2-chloro-1-[2-(2,2-dichloro-1-methylcyclopropyl)phenyl]ethanone.
What is the SMILES notation for 2-chloro-1-[2-(2,2-dichloro-1-methylcyclopropyl)phenyl]ethanone?
The canonical SMILES for 2-chloro-1-[2-(2,2-dichloro-1-methylcyclopropyl)phenyl]ethanone is CC1(c2ccccc2C(=O)CCl)CC1(Cl)Cl.
What is the InChIKey of 2-chloro-1-[2-(2,2-dichloro-1-methylcyclopropyl)phenyl]ethanone?
The InChIKey is QVGITXRITDBADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl3O/c1-11(7-12(11,14)15)9-5-3-2-4-8(9)10(16)6-13/h2-5H,6-7H2,1H3.
What are the key properties of 2-chloro-1-[2-(2,2-dichloro-1-methylcyclopropyl)phenyl]ethanone?
2-chloro-1-[2-(2,2-dichloro-1-methylcyclopropyl)phenyl]ethanone has a molecular weight of 277.58 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-(2,2-dichloro-1-methylcyclopropyl)phenyl]ethanone is sourced from PubChem (CID 162640058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).