2,2-dichloro-1-(4-nitrophenyl)ethanone

C8H5Cl2NO3 — CID 11148999

IUPAC2,2-dichloro-1-(4-nitrophenyl)ethanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
InChIInChI=1S/C8H5Cl2NO3/c9-8(10)7(12)5-1-3-6(4-2-5)11(13)14/h1-4,8H
InChIKeyUWFFLLVCDQBEDZ-UHFFFAOYSA-N
MW234.04 g/mol
LogP2.58
Rot. Bonds3

About 2,2-dichloro-1-(4-nitrophenyl)ethanone

2,2-dichloro-1-(4-nitrophenyl)ethanone (PubChem CID 11148999) has the molecular formula C8H5Cl2NO3 and a molecular weight of 234.04 g/mol. Its IUPAC name is 2,2-dichloro-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2,2-dichloro-1-(4-nitrophenyl)ethanone
PubChem CID11148999
Molecular FormulaC8H5Cl2NO3
Molecular Weight234.04 g/mol
Exact Mass232.96
IUPAC Name2,2-dichloro-1-(4-nitrophenyl)ethanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
InChIInChI=1S/C8H5Cl2NO3/c9-8(10)7(12)5-1-3-6(4-2-5)11(13)14/h1-4,8H
InChIKeyUWFFLLVCDQBEDZ-UHFFFAOYSA-N
XLogP2.58
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.04
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trichloro-1-(4-nitrophenyl)ethanone
CID 13050118
(NZ)-N-[2,2-dichloro-1-(4-nitrophenyl)ethylidene]hydroxylamine
CID 10610605
2-chloro-1-(4-nitrophenyl)hexan-1-one
CID 174799830
2-chloro-2-(4-nitrophenyl)-1-phenylethanone
CID 12546973
4-(4-nitrobenzoyl)benzoate
CID 6943506
(2R)-2-amino-3-hydroxy-1-(4-nitrophenyl)propan-1-one;hydrochloride
CID 141020867
(2R)-2,3-dimethyl-1-(4-nitrophenyl)but-3-en-1-one
CID 125484709
4-nitrobenzoate;vanadium
CID 172712620
(4-nitrophenyl)-(4-sulfanylphenyl)methanone
CID 14374022
2-isocyano-3-(4-nitrophenyl)-3-oxopropanenitrile
CID 58506756
potassium;hydride;4-nitrobenzenecarbothioic S-acid
CID 173400716
cesium;hydride;4-nitrobenzoic acid
CID 174438488

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2,2-dichloro-1-(4-nitrophenyl)ethanone (CID 11148999) is 2,2-dichloro-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2,2-dichloro-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2,2-dichloro-1-(4-nitrophenyl)ethanone is O=C(c1ccc([N+](=O)[O-])cc1)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-1-(4-nitrophenyl)ethanone?
The InChIKey is UWFFLLVCDQBEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NO3/c9-8(10)7(12)5-1-3-6(4-2-5)11(13)14/h1-4,8H.
What are the key properties of 2,2-dichloro-1-(4-nitrophenyl)ethanone?
2,2-dichloro-1-(4-nitrophenyl)ethanone has a molecular weight of 234.04 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 11148999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).