chloryl 2,4-dinitrobenzoate

C7H3ClN2O8 — CID 141207140

IUPACchloryl 2,4-dinitrobenzoate
SMILESO=C(O[Cl+2]([O-])[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H3ClN2O8/c11-7(18-8(12)13)5-2-1-4(9(14)15)3-6(5)10(16)17/h1-3H
InChIKeyYADFOCZPVJZEAO-UHFFFAOYSA-N
MW278.56 g/mol
LogP-1.25
Rot. Bonds4

About chloryl 2,4-dinitrobenzoate

chloryl 2,4-dinitrobenzoate (PubChem CID 141207140) has the molecular formula C7H3ClN2O8 and a molecular weight of 278.56 g/mol. Its IUPAC name is chloryl 2,4-dinitrobenzoate.

Molecular Properties

Compound Namechloryl 2,4-dinitrobenzoate
PubChem CID141207140
Molecular FormulaC7H3ClN2O8
Molecular Weight278.56 g/mol
Exact Mass277.96
IUPAC Namechloryl 2,4-dinitrobenzoate
SMILESO=C(O[Cl+2]([O-])[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H3ClN2O8/c11-7(18-8(12)13)5-2-1-4(9(14)15)3-6(5)10(16)17/h1-3H
InChIKeyYADFOCZPVJZEAO-UHFFFAOYSA-N
XLogP-1.25
TPSA158.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.56
LogP ≤ 5-1.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

amino 2,4-dinitrobenzoate
CID 171789666
(4-tert-butylphenyl) 2,4-dinitrobenzoate
CID 2841946
[3-(2,4-dinitrobenzoyl)oxy-2-methylphenyl] 2,4-dinitrobenzoate
CID 3090029
1-(2,4-dinitrophenyl)propan-1-one
CID 606980
[2-(4-bromophenyl)-2-oxoethyl] 2,4-dinitrobenzoate
CID 1422233
dimethyl 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 5094834
methyl (2R)-2-[(2,4-dinitrobenzoyl)amino]propanoate
CID 2311576
2,2-bis(2,4-dinitrophenyl)butanoate
CID 23187076
[(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate
CID 6302139
(4-decylphenyl) 2,4-dinitrobenzoate
CID 4236169
dimethyl 2-[(2,4-dinitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 3325308
(2Z)-2-[(2,4-dinitrophenyl)-hydroxymethylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 21286009

Frequently Asked Questions

What is the IUPAC name of chloryl 2,4-dinitrobenzoate?
The IUPAC name of chloryl 2,4-dinitrobenzoate (CID 141207140) is chloryl 2,4-dinitrobenzoate.
What is the SMILES notation for chloryl 2,4-dinitrobenzoate?
The canonical SMILES for chloryl 2,4-dinitrobenzoate is O=C(O[Cl+2]([O-])[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of chloryl 2,4-dinitrobenzoate?
The InChIKey is YADFOCZPVJZEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClN2O8/c11-7(18-8(12)13)5-2-1-4(9(14)15)3-6(5)10(16)17/h1-3H.
What are the key properties of chloryl 2,4-dinitrobenzoate?
chloryl 2,4-dinitrobenzoate has a molecular weight of 278.56 g/mol, XLogP of -1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for chloryl 2,4-dinitrobenzoate is sourced from PubChem (CID 141207140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).