(3-nitrobenzoyl) 3-nitrobenzoate

C14H8N2O7 — CID 11001597

IUPAC(3-nitrobenzoyl) 3-nitrobenzoate
SMILESO=C(OC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H8N2O7/c17-13(9-3-1-5-11(7-9)15(19)20)23-14(18)10-4-2-6-12(8-10)16(21)22/h1-8H
InChIKeyWTPAXIMTWYTETA-UHFFFAOYSA-N
MW316.23 g/mol
LogP2.50
Rot. Bonds4

About (3-nitrobenzoyl) 3-nitrobenzoate

(3-nitrobenzoyl) 3-nitrobenzoate (PubChem CID 11001597) has the molecular formula C14H8N2O7 and a molecular weight of 316.23 g/mol. Its IUPAC name is (3-nitrobenzoyl) 3-nitrobenzoate.

Molecular Properties

Compound Name(3-nitrobenzoyl) 3-nitrobenzoate
PubChem CID11001597
Molecular FormulaC14H8N2O7
Molecular Weight316.23 g/mol
Exact Mass316.03
IUPAC Name(3-nitrobenzoyl) 3-nitrobenzoate
SMILESO=C(OC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H8N2O7/c17-13(9-3-1-5-11(7-9)15(19)20)23-14(18)10-4-2-6-12(8-10)16(21)22/h1-8H
InChIKeyWTPAXIMTWYTETA-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

prop-1-en-2-yl 3-nitrobenzoate
CID 11413099
ethane;methyl 3-nitrobenzoate
CID 166455377
formyl 3-nitrobenzoate
CID 151361935
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
3-nitrobenzoyl iodide
CID 87511250
[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
CID 3090025
methyl 3-nitrobenzoate;sulfuryl dichloride
CID 160807486
(2-nitrophenyl) 3-nitrobenzoate
CID 3339758
1,3-dinitrobenzene;methyl benzoate
CID 174443884
naphthalen-2-yl 3-nitrobenzoate
CID 591453
(3-acetylphenyl) 3-nitrobenzoate
CID 785188
(3-fluorophenyl) 3-nitrobenzoate
CID 4812693

Frequently Asked Questions

What is the IUPAC name of (3-nitrobenzoyl) 3-nitrobenzoate?
The IUPAC name of (3-nitrobenzoyl) 3-nitrobenzoate (CID 11001597) is (3-nitrobenzoyl) 3-nitrobenzoate.
What is the SMILES notation for (3-nitrobenzoyl) 3-nitrobenzoate?
The canonical SMILES for (3-nitrobenzoyl) 3-nitrobenzoate is O=C(OC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrobenzoyl) 3-nitrobenzoate?
The InChIKey is WTPAXIMTWYTETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O7/c17-13(9-3-1-5-11(7-9)15(19)20)23-14(18)10-4-2-6-12(8-10)16(21)22/h1-8H.
What are the key properties of (3-nitrobenzoyl) 3-nitrobenzoate?
(3-nitrobenzoyl) 3-nitrobenzoate 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 (3-nitrobenzoyl) 3-nitrobenzoate is sourced from PubChem (CID 11001597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).