2-(3,5-dinitrophenyl)acetyl chloride

C8H5ClN2O5 — CID 21455466

IUPAC2-(3,5-dinitrophenyl)acetyl chloride
SMILESO=C(Cl)Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C8H5ClN2O5/c9-8(12)3-5-1-6(10(13)14)4-7(2-5)11(15)16/h1-2,4H,3H2
InChIKeyVBOZFGKQYUPJLJ-UHFFFAOYSA-N
MW244.59 g/mol
LogP1.81
Rot. Bonds4

About 2-(3,5-dinitrophenyl)acetyl chloride

2-(3,5-dinitrophenyl)acetyl chloride (PubChem CID 21455466) has the molecular formula C8H5ClN2O5 and a molecular weight of 244.59 g/mol. Its IUPAC name is 2-(3,5-dinitrophenyl)acetyl chloride.

Molecular Properties

Compound Name2-(3,5-dinitrophenyl)acetyl chloride
PubChem CID21455466
Molecular FormulaC8H5ClN2O5
Molecular Weight244.59 g/mol
Exact Mass243.99
IUPAC Name2-(3,5-dinitrophenyl)acetyl chloride
SMILESO=C(Cl)Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C8H5ClN2O5/c9-8(12)3-5-1-6(10(13)14)4-7(2-5)11(15)16/h1-2,4H,3H2
InChIKeyVBOZFGKQYUPJLJ-UHFFFAOYSA-N
XLogP1.81
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.59
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_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

[3-(hydroxymethyl)-5-nitrophenyl]methanol
CID 603032
1-(iodomethyl)-3,5-dinitrobenzene
CID 22609073
3-[3-(carboxymethyl)-5-nitrophenyl]propanoic acid
CID 54499378
5-(3,5-dinitrophenyl)pentan-2-one
CID 174960450
2-(3,5-dinitrophenyl)-1-phenylethanol
CID 88671107
cadmium(2+);5-nitrobenzene-1,3-dicarboxylate
CID 175010901
1-nitro-3,5-bis(nitromethyl)benzene
CID 20531408
sodium 2-(3-nitrophenyl)acetate
CID 20571503
2-amino-1-(3,5-dinitrophenyl)ethanone
CID 165357748
O-[(3,5-dinitrophenyl)methyl]hydroxylamine
CID 5191653
5-nitrobenzene-1,2,3-tricarbonyl chloride
CID 20511963
2,2-bis(aminomethyl)propane-1,3-diamine;methane;5-nitrobenzene-1,3-dicarbonyl chloride
CID 158684921

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dinitrophenyl)acetyl chloride?
The IUPAC name of 2-(3,5-dinitrophenyl)acetyl chloride (CID 21455466) is 2-(3,5-dinitrophenyl)acetyl chloride.
What is the SMILES notation for 2-(3,5-dinitrophenyl)acetyl chloride?
The canonical SMILES for 2-(3,5-dinitrophenyl)acetyl chloride is O=C(Cl)Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3,5-dinitrophenyl)acetyl chloride?
The InChIKey is VBOZFGKQYUPJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O5/c9-8(12)3-5-1-6(10(13)14)4-7(2-5)11(15)16/h1-2,4H,3H2.
What are the key properties of 2-(3,5-dinitrophenyl)acetyl chloride?
2-(3,5-dinitrophenyl)acetyl chloride has a molecular weight of 244.59 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dinitrophenyl)acetyl chloride is sourced from PubChem (CID 21455466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).