1-(2,5-dichloro-3-nitrophenyl)ethanone

C8H5Cl2NO3 — CID 10036984

IUPAC1-(2,5-dichloro-3-nitrophenyl)ethanone
SMILESCC(=O)c1cc(Cl)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C8H5Cl2NO3/c1-4(12)6-2-5(9)3-7(8(6)10)11(13)14/h2-3H,1H3
InChIKeyTTYRYVNYNFBFSH-UHFFFAOYSA-N
MW234.04 g/mol
LogP3.10
Rot. Bonds2

About 1-(2,5-dichloro-3-nitrophenyl)ethanone

1-(2,5-dichloro-3-nitrophenyl)ethanone (PubChem CID 10036984) has the molecular formula C8H5Cl2NO3 and a molecular weight of 234.04 g/mol. Its IUPAC name is 1-(2,5-dichloro-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(2,5-dichloro-3-nitrophenyl)ethanone
PubChem CID10036984
Molecular FormulaC8H5Cl2NO3
Molecular Weight234.04 g/mol
Exact Mass232.96
IUPAC Name1-(2,5-dichloro-3-nitrophenyl)ethanone
SMILESCC(=O)c1cc(Cl)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C8H5Cl2NO3/c1-4(12)6-2-5(9)3-7(8(6)10)11(13)14/h2-3H,1H3
InChIKeyTTYRYVNYNFBFSH-UHFFFAOYSA-N
XLogP3.10
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.04
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dichloro-3-nitrophenyl)butan-1-one
CID 121380940
1-(2,5-dichloro-3-nitrophenyl)-3-methylbutan-1-one
CID 10061973
1-(3-bromo-5-chloro-2-nitrophenyl)ethanone
CID 131491583
5-chloro-2-fluoro-3-nitrobenzoyl chloride
CID 165349862
2-acetyl-5-chloro-3-nitrobenzonitrile
CID 171005096
1-(4-chloro-2-methoxy-6-nitrophenyl)ethanone
CID 171009212
2-acetyl-5-chloro-3-nitrobenzaldehyde
CID 171004621
5-chloro-2-methoxy-3-nitrobenzoic acid
CID 43449069
1-(2-chloro-4-fluoro-5-nitrophenyl)ethanone
CID 18314484
1-(2-bromo-5-chloro-4-nitrophenyl)ethanone
CID 131491597
4-chloro-2-nitro-6-(phenylcarbamoyl)phenolate
CID 7038591
1-(4,5-dimethyl-2-nitrophenyl)ethanone
CID 18739842

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichloro-3-nitrophenyl)ethanone?
The IUPAC name of 1-(2,5-dichloro-3-nitrophenyl)ethanone (CID 10036984) is 1-(2,5-dichloro-3-nitrophenyl)ethanone.
What is the SMILES notation for 1-(2,5-dichloro-3-nitrophenyl)ethanone?
The canonical SMILES for 1-(2,5-dichloro-3-nitrophenyl)ethanone is CC(=O)c1cc(Cl)cc([N+](=O)[O-])c1Cl.
What is the InChIKey of 1-(2,5-dichloro-3-nitrophenyl)ethanone?
The InChIKey is TTYRYVNYNFBFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NO3/c1-4(12)6-2-5(9)3-7(8(6)10)11(13)14/h2-3H,1H3.
What are the key properties of 1-(2,5-dichloro-3-nitrophenyl)ethanone?
1-(2,5-dichloro-3-nitrophenyl)ethanone has a molecular weight of 234.04 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichloro-3-nitrophenyl)ethanone is sourced from PubChem (CID 10036984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).