(2-hydroxybenzoyl) 3,5-dinitrobenzoate

C14H8N2O8 — CID 88841361

IUPAC(2-hydroxybenzoyl) 3,5-dinitrobenzoate
SMILESO=C(OC(=O)c1ccccc1O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H8N2O8/c17-12-4-2-1-3-11(12)14(19)24-13(18)8-5-9(15(20)21)7-10(6-8)16(22)23/h1-7,17H
InChIKeyXDOUTIMUQMDNCO-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.21
Rot. Bonds4

About (2-hydroxybenzoyl) 3,5-dinitrobenzoate

(2-hydroxybenzoyl) 3,5-dinitrobenzoate (PubChem CID 88841361) has the molecular formula C14H8N2O8 and a molecular weight of 332.22 g/mol. Its IUPAC name is (2-hydroxybenzoyl) 3,5-dinitrobenzoate.

Molecular Properties

Compound Name(2-hydroxybenzoyl) 3,5-dinitrobenzoate
PubChem CID88841361
Molecular FormulaC14H8N2O8
Molecular Weight332.22 g/mol
Exact Mass332.03
IUPAC Name(2-hydroxybenzoyl) 3,5-dinitrobenzoate
SMILESO=C(OC(=O)c1ccccc1O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H8N2O8/c17-12-4-2-1-3-11(12)14(19)24-13(18)8-5-9(15(20)21)7-10(6-8)16(22)23/h1-7,17H
InChIKeyXDOUTIMUQMDNCO-UHFFFAOYSA-N
XLogP2.21
TPSA149.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
benzoyl 2,5-dinitrobenzoate
CID 134916365
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
[3-(2-hydroxy-5-nitrobenzoyl)-5-nitrophenyl]-(2-hydroxy-5-nitrophenyl)methanone
CID 166446115
prop-1-en-2-yl 3-nitrobenzoate
CID 11413099
[2-(3,5-dinitrobenzoyl)oxy-1,3-dihydro-2-benzotellurophen-2-yl] 3,5-dinitrobenzoate
CID 12058365
oxobismuthanyl 2-hydroxy-5-nitrobenzoate
CID 16688295
strontium;acetyl 2-hydroxybenzoate;hydride
CID 172999846
calcium;carboxy 2-hydroxybenzoate;hydride
CID 173402978
calcium;acetyl 2-hydroxybenzoate;hydride
CID 173063515
dimethyl 2-[(3,5-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 101208007
N'-(2-chlorobenzoyl)-3,5-dinitrobenzohydrazide
CID 4508937

Frequently Asked Questions

What is the IUPAC name of (2-hydroxybenzoyl) 3,5-dinitrobenzoate?
The IUPAC name of (2-hydroxybenzoyl) 3,5-dinitrobenzoate (CID 88841361) is (2-hydroxybenzoyl) 3,5-dinitrobenzoate.
What is the SMILES notation for (2-hydroxybenzoyl) 3,5-dinitrobenzoate?
The canonical SMILES for (2-hydroxybenzoyl) 3,5-dinitrobenzoate is O=C(OC(=O)c1ccccc1O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of (2-hydroxybenzoyl) 3,5-dinitrobenzoate?
The InChIKey is XDOUTIMUQMDNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O8/c17-12-4-2-1-3-11(12)14(19)24-13(18)8-5-9(15(20)21)7-10(6-8)16(22)23/h1-7,17H.
What are the key properties of (2-hydroxybenzoyl) 3,5-dinitrobenzoate?
(2-hydroxybenzoyl) 3,5-dinitrobenzoate has a molecular weight of 332.22 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxybenzoyl) 3,5-dinitrobenzoate is sourced from PubChem (CID 88841361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).