2,5-dinitrobenzoyl chloride

C7H3ClN2O5 — CID 13033217

IUPAC2,5-dinitrobenzoyl chloride
SMILESO=C(Cl)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C7H3ClN2O5/c8-7(11)5-3-4(9(12)13)1-2-6(5)10(14)15/h1-3H
InChIKeyNKFYAZMEUHDEFV-UHFFFAOYSA-N
MW230.56 g/mol
LogP1.88
Rot. Bonds3

About 2,5-dinitrobenzoyl chloride

2,5-dinitrobenzoyl chloride (PubChem CID 13033217) has the molecular formula C7H3ClN2O5 and a molecular weight of 230.56 g/mol. Its IUPAC name is 2,5-dinitrobenzoyl chloride.

Molecular Properties

Compound Name2,5-dinitrobenzoyl chloride
PubChem CID13033217
Molecular FormulaC7H3ClN2O5
Molecular Weight230.56 g/mol
Exact Mass229.97
IUPAC Name2,5-dinitrobenzoyl chloride
SMILESO=C(Cl)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C7H3ClN2O5/c8-7(11)5-3-4(9(12)13)1-2-6(5)10(14)15/h1-3H
InChIKeyNKFYAZMEUHDEFV-UHFFFAOYSA-N
XLogP1.88
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.56
LogP ≤ 51.88
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-fluoro-4-nitrobenzoyl chloride
CID 10420435
5-nitro-2-phenylbenzoyl chloride
CID 21406523
2-nitro-5-(sulfinylamino)benzoyl chloride
CID 163824042
5-nitrobenzene-1,2,3-tricarbonyl chloride
CID 20511963
benzoyl 2,5-dinitrobenzoate
CID 134916365
5-nitro-2-phenoxybenzoyl chloride
CID 21406549
(2-amino-5-nitrophenyl)-(2-nitrophenyl)methanone
CID 11580100
2,4-dinitroaniline;4-nitrobenzoyl chloride
CID 161258688
CID 161054765
CID 161054765
2-(2,4-dinitrophenoxy)acetyl chloride
CID 15133534
4-nitro-5,6,7,8-tetrahydronaphthalene-1-carbonyl chloride
CID 22452665
2-(2-carboxylato-4-nitrophenyl)-5-nitrobenzoate
CID 22133701

Frequently Asked Questions

What is the IUPAC name of 2,5-dinitrobenzoyl chloride?
The IUPAC name of 2,5-dinitrobenzoyl chloride (CID 13033217) is 2,5-dinitrobenzoyl chloride.
What is the SMILES notation for 2,5-dinitrobenzoyl chloride?
The canonical SMILES for 2,5-dinitrobenzoyl chloride is O=C(Cl)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-].
What is the InChIKey of 2,5-dinitrobenzoyl chloride?
The InChIKey is NKFYAZMEUHDEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClN2O5/c8-7(11)5-3-4(9(12)13)1-2-6(5)10(14)15/h1-3H.
What are the key properties of 2,5-dinitrobenzoyl chloride?
2,5-dinitrobenzoyl chloride has a molecular weight of 230.56 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dinitrobenzoyl chloride is sourced from PubChem (CID 13033217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).