2-chloro-1-(4-chlorophenyl)-2-nitrosoethanone

C8H5Cl2NO2 — CID 91247722

IUPAC2-chloro-1-(4-chlorophenyl)-2-nitrosoethanone
SMILESO=NC(Cl)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C8H5Cl2NO2/c9-6-3-1-5(2-4-6)7(12)8(10)11-13/h1-4,8H
InChIKeyYDDKWHAMOYIKNP-UHFFFAOYSA-N
MW218.04 g/mol
LogP2.85
Rot. Bonds3

About 2-chloro-1-(4-chlorophenyl)-2-nitrosoethanone

2-chloro-1-(4-chlorophenyl)-2-nitrosoethanone (PubChem CID 91247722) has the molecular formula C8H5Cl2NO2 and a molecular weight of 218.04 g/mol. Its IUPAC name is 2-chloro-1-(4-chlorophenyl)-2-nitrosoethanone.

Molecular Properties

Compound Name2-chloro-1-(4-chlorophenyl)-2-nitrosoethanone
PubChem CID91247722
Molecular FormulaC8H5Cl2NO2
Molecular Weight218.04 g/mol
Exact Mass216.97
IUPAC Name2-chloro-1-(4-chlorophenyl)-2-nitrosoethanone
SMILESO=NC(Cl)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C8H5Cl2NO2/c9-6-3-1-5(2-4-6)7(12)8(10)11-13/h1-4,8H
InChIKeyYDDKWHAMOYIKNP-UHFFFAOYSA-N
XLogP2.85
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.04
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-chloro-1-(4-chlorophenyl)-2-fluoroethanone
CID 93494356
2,3-dibromo-1,4-bis(4-chlorophenyl)butane-1,4-dione
CID 12544461
1-(4-chlorophenyl)-2-methylbutane-1,3-dione
CID 83533665
3,4-bis(4-chlorobenzoyl)hexane-2,5-dione
CID 46243237
methyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate
CID 82479665
4-chloro-5-(4-chlorophenyl)-5-oxopentanoic acid
CID 82121551
3-(4-chlorophenyl)-2-methyl-3-oxopropanal
CID 175484761
1-(4-chlorophenyl)-3-nitrosopropan-1-one
CID 57229803
4-chloro(13C)benzoic acid
CID 66995527
2-amino-1-(4-chlorophenyl)butan-1-one
CID 2831614
2-chloro-2-(4-chlorophenyl)-1-phenylethanone
CID 14247251
(2S)-2-amino-1-(4-chlorophenyl)butan-1-one
CID 779152

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-chlorophenyl)-2-nitrosoethanone?
The IUPAC name of 2-chloro-1-(4-chlorophenyl)-2-nitrosoethanone (CID 91247722) is 2-chloro-1-(4-chlorophenyl)-2-nitrosoethanone.
What is the SMILES notation for 2-chloro-1-(4-chlorophenyl)-2-nitrosoethanone?
The canonical SMILES for 2-chloro-1-(4-chlorophenyl)-2-nitrosoethanone is O=NC(Cl)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-chloro-1-(4-chlorophenyl)-2-nitrosoethanone?
The InChIKey is YDDKWHAMOYIKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NO2/c9-6-3-1-5(2-4-6)7(12)8(10)11-13/h1-4,8H.
What are the key properties of 2-chloro-1-(4-chlorophenyl)-2-nitrosoethanone?
2-chloro-1-(4-chlorophenyl)-2-nitrosoethanone has a molecular weight of 218.04 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-chlorophenyl)-2-nitrosoethanone is sourced from PubChem (CID 91247722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).