2,4,6-trinitrobenzoyl chloride

C7H2ClN3O7 — CID 24126

IUPAC2,4,6-trinitrobenzoyl chloride
SMILESO=C(Cl)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H2ClN3O7/c8-7(12)6-4(10(15)16)1-3(9(13)14)2-5(6)11(17)18/h1-2H
InChIKeyMWGGWCCALVNFPN-UHFFFAOYSA-N
MW275.56 g/mol
LogP1.79
Rot. Bonds4

About 2,4,6-trinitrobenzoyl chloride

2,4,6-trinitrobenzoyl chloride (PubChem CID 24126) has the molecular formula C7H2ClN3O7 and a molecular weight of 275.56 g/mol. Its IUPAC name is 2,4,6-trinitrobenzoyl chloride.

Molecular Properties

Compound Name2,4,6-trinitrobenzoyl chloride
PubChem CID24126
Molecular FormulaC7H2ClN3O7
Molecular Weight275.56 g/mol
Exact Mass274.96
IUPAC Name2,4,6-trinitrobenzoyl chloride
SMILESO=C(Cl)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H2ClN3O7/c8-7(12)6-4(10(15)16)1-3(9(13)14)2-5(6)11(17)18/h1-2H
InChIKeyMWGGWCCALVNFPN-UHFFFAOYSA-N
XLogP1.79
TPSA146.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.56
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-Nitrobenzoyl chloride
CID 8502
3,5-Dinitrobenzoyl chloride
CID 7432
2-Nitrobenzoyl chloride
CID 11875
2,6-Dinitrobenzaldehyde
CID 69073
2,4-Dinitrobenzaldehyde
CID 68250
Benzaldehyde, 2,4,6-trinitro-
CID 69074
2-Amino-4-nitrobenzamide
CID 12571231
2,4,6-Trinitrobenzamide
CID 3487870
3-Methyl-4-nitrobenzoyl chloride
CID 3015795
2,4-Dinitrobenzoyl chloride
CID 88401
2,4-Dinitrobenzamide
CID 3733518
2-Amino-4,6-dinitrobenzamide
CID 1821454

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trinitrobenzoyl chloride?
The IUPAC name of 2,4,6-trinitrobenzoyl chloride (CID 24126) is 2,4,6-trinitrobenzoyl chloride.
What is the SMILES notation for 2,4,6-trinitrobenzoyl chloride?
The canonical SMILES for 2,4,6-trinitrobenzoyl chloride is O=C(Cl)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2,4,6-trinitrobenzoyl chloride?
The InChIKey is MWGGWCCALVNFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2ClN3O7/c8-7(12)6-4(10(15)16)1-3(9(13)14)2-5(6)11(17)18/h1-2H.
What are the key properties of 2,4,6-trinitrobenzoyl chloride?
2,4,6-trinitrobenzoyl chloride has a molecular weight of 275.56 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trinitrobenzoyl chloride is sourced from PubChem (CID 24126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).