5-nitrobenzene-1,2,3-tricarbonyl chloride

C9H2Cl3NO5 — CID 20511963

IUPAC5-nitrobenzene-1,2,3-tricarbonyl chloride
SMILESO=C(Cl)c1cc([N+](=O)[O-])cc(C(=O)Cl)c1C(=O)Cl
InChIInChI=1S/C9H2Cl3NO5/c10-7(14)4-1-3(13(17)18)2-5(8(11)15)6(4)9(12)16/h1-2H
InChIKeyGMVWHFHQIUFQQE-UHFFFAOYSA-N
MW310.48 g/mol
LogP2.73
Rot. Bonds4

About 5-nitrobenzene-1,2,3-tricarbonyl chloride

5-nitrobenzene-1,2,3-tricarbonyl chloride (PubChem CID 20511963) has the molecular formula C9H2Cl3NO5 and a molecular weight of 310.48 g/mol. Its IUPAC name is 5-nitrobenzene-1,2,3-tricarbonyl chloride.

Molecular Properties

Compound Name5-nitrobenzene-1,2,3-tricarbonyl chloride
PubChem CID20511963
Molecular FormulaC9H2Cl3NO5
Molecular Weight310.48 g/mol
Exact Mass308.90
IUPAC Name5-nitrobenzene-1,2,3-tricarbonyl chloride
SMILESO=C(Cl)c1cc([N+](=O)[O-])cc(C(=O)Cl)c1C(=O)Cl
InChIInChI=1S/C9H2Cl3NO5/c10-7(14)4-1-3(13(17)18)2-5(8(11)15)6(4)9(12)16/h1-2H
InChIKeyGMVWHFHQIUFQQE-UHFFFAOYSA-N
XLogP2.73
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 52.73
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

2-chloro-3-methyl-5-nitrobenzoyl chloride
CID 131138063
2,5-dinitrobenzoyl chloride
CID 13033217
2-fluoro-4-nitrobenzoyl chloride
CID 10420435
benzene-1,2,3,4,5-pentacarbonyl chloride
CID 141287344
2-formyl-5-nitro-3-(trifluoromethyl)benzoyl chloride
CID 171015063
3-formyl-5-nitro-2-(trifluoromethyl)benzoyl chloride
CID 171014775
5-nitro-2-phenylbenzoyl chloride
CID 21406523
2-(3-nitrobenzoyl)benzoyl chloride
CID 86186966
2,3-dinitrobenzene-1,4-dicarbonyl chloride
CID 71323152
2-morpholin-4-yl-3,5-dinitrobenzoyl chloride
CID 132593438
3-methyl-5-nitrophthalic acid
CID 18429286
2-cyano-4-nitro-6-(trifluoromethyl)benzoyl chloride
CID 170996328

Frequently Asked Questions

What is the IUPAC name of 5-nitrobenzene-1,2,3-tricarbonyl chloride?
The IUPAC name of 5-nitrobenzene-1,2,3-tricarbonyl chloride (CID 20511963) is 5-nitrobenzene-1,2,3-tricarbonyl chloride.
What is the SMILES notation for 5-nitrobenzene-1,2,3-tricarbonyl chloride?
The canonical SMILES for 5-nitrobenzene-1,2,3-tricarbonyl chloride is O=C(Cl)c1cc([N+](=O)[O-])cc(C(=O)Cl)c1C(=O)Cl.
What is the InChIKey of 5-nitrobenzene-1,2,3-tricarbonyl chloride?
The InChIKey is GMVWHFHQIUFQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2Cl3NO5/c10-7(14)4-1-3(13(17)18)2-5(8(11)15)6(4)9(12)16/h1-2H.
What are the key properties of 5-nitrobenzene-1,2,3-tricarbonyl chloride?
5-nitrobenzene-1,2,3-tricarbonyl chloride has a molecular weight of 310.48 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitrobenzene-1,2,3-tricarbonyl chloride is sourced from PubChem (CID 20511963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).