(2-nitrobenzoyl) 2-nitrobenzoate

C14H8N2O7 — CID 548654

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

About (2-nitrobenzoyl) 2-nitrobenzoate

(2-nitrobenzoyl) 2-nitrobenzoate (PubChem CID 548654) has the molecular formula C14H8N2O7 and a molecular weight of 316.23 g/mol. Its IUPAC name is (2-nitrobenzoyl) 2-nitrobenzoate.

Molecular Properties

Compound Name(2-nitrobenzoyl) 2-nitrobenzoate
PubChem CID548654
Molecular FormulaC14H8N2O7
Molecular Weight316.23 g/mol
Exact Mass316.03
IUPAC Name(2-nitrobenzoyl) 2-nitrobenzoate
SMILESO=C(OC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H8N2O7/c17-13(9-5-1-3-7-11(9)15(19)20)23-14(18)10-6-2-4-8-12(10)16(21)22/h1-8H
InChIKeySOFDTMPXXZJJMJ-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

(2-nitrobenzoyl) 2-(hydroxyamino)benzoate
CID 175536573
ethoxycarbonyl 2-nitrobenzoate
CID 19805482
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
cyano 2-nitrobenzoate
CID 154624336
benzene;2-nitrobenzoic acid
CID 19891435
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
1-nitro-2-[1-[1-(2-nitrophenyl)ethenoxy]ethenyl]benzene
CID 22352871
diphenylbismuthanyl 2-nitrobenzoate
CID 138974203
(4-chlorophenyl) 2-nitrobenzoate
CID 914136
fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474
(3-hydroxy-2,3-dimethylbutan-2-yl) 2-nitrobenzoate
CID 11032833
sodium;hydride;2-nitrobenzoic acid
CID 173210089

Frequently Asked Questions

What is the IUPAC name of (2-nitrobenzoyl) 2-nitrobenzoate?
The IUPAC name of (2-nitrobenzoyl) 2-nitrobenzoate (CID 548654) is (2-nitrobenzoyl) 2-nitrobenzoate.
What is the SMILES notation for (2-nitrobenzoyl) 2-nitrobenzoate?
The canonical SMILES for (2-nitrobenzoyl) 2-nitrobenzoate is O=C(OC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrobenzoyl) 2-nitrobenzoate?
The InChIKey is SOFDTMPXXZJJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O7/c17-13(9-5-1-3-7-11(9)15(19)20)23-14(18)10-6-2-4-8-12(10)16(21)22/h1-8H.
What are the key properties of (2-nitrobenzoyl) 2-nitrobenzoate?
(2-nitrobenzoyl) 2-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 (2-nitrobenzoyl) 2-nitrobenzoate is sourced from PubChem (CID 548654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).