benzoyl 2,5-dinitrobenzoate

C14H8N2O7 — CID 134916365

IUPACbenzoyl 2,5-dinitrobenzoate
SMILESO=C(OC(=O)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H8N2O7/c17-13(9-4-2-1-3-5-9)23-14(18)11-8-10(15(19)20)6-7-12(11)16(21)22/h1-8H
InChIKeyWNMLNUVRENZXPH-UHFFFAOYSA-N
MW316.23 g/mol
LogP2.50
Rot. Bonds4

About benzoyl 2,5-dinitrobenzoate

benzoyl 2,5-dinitrobenzoate (PubChem CID 134916365) has the molecular formula C14H8N2O7 and a molecular weight of 316.23 g/mol. Its IUPAC name is benzoyl 2,5-dinitrobenzoate.

Molecular Properties

Compound Namebenzoyl 2,5-dinitrobenzoate
PubChem CID134916365
Molecular FormulaC14H8N2O7
Molecular Weight316.23 g/mol
Exact Mass316.03
IUPAC Namebenzoyl 2,5-dinitrobenzoate
SMILESO=C(OC(=O)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H8N2O7/c17-13(9-4-2-1-3-5-9)23-14(18)11-8-10(15(19)20)6-7-12(11)16(21)22/h1-8H
InChIKeyWNMLNUVRENZXPH-UHFFFAOYSA-N
XLogP2.50
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
(2,4-dinitrophenyl)sulfanyl benzoate
CID 154123636
(2-hydroxybenzoyl) 3,5-dinitrobenzoate
CID 88841361
2,5-dinitrobenzoyl chloride
CID 13033217
1,3-dinitrobenzene;methyl benzoate
CID 174443884
[N,N-dimethyl-N'-(N-methyl-2,4-dinitroanilino)carbamimidoyl] benzoate
CID 5259918
(4-methylbenzoyl) 2-[(4-methylbenzoyl)amino]-5-nitrobenzoate
CID 10002085
5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid
CID 141440230
(2-amino-5-nitrophenyl)-(2-nitrophenyl)methanone
CID 11580100
prop-1-en-2-yl 3-nitrobenzoate
CID 11413099
4-(2,4-dicarboxy-5-nitrobenzoyl)oxycarbonyl-6-nitrobenzene-1,3-dicarboxylic acid
CID 88777503

Frequently Asked Questions

What is the IUPAC name of benzoyl 2,5-dinitrobenzoate?
The IUPAC name of benzoyl 2,5-dinitrobenzoate (CID 134916365) is benzoyl 2,5-dinitrobenzoate.
What is the SMILES notation for benzoyl 2,5-dinitrobenzoate?
The canonical SMILES for benzoyl 2,5-dinitrobenzoate is O=C(OC(=O)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of benzoyl 2,5-dinitrobenzoate?
The InChIKey is WNMLNUVRENZXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O7/c17-13(9-4-2-1-3-5-9)23-14(18)11-8-10(15(19)20)6-7-12(11)16(21)22/h1-8H.
What are the key properties of benzoyl 2,5-dinitrobenzoate?
benzoyl 2,5-dinitrobenzoate has a molecular weight of 316.23 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl 2,5-dinitrobenzoate is sourced from PubChem (CID 134916365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).