(2-nitrophenyl) 3-nitrobenzoate

C13H8N2O6 — CID 3339758

IUPAC(2-nitrophenyl) 3-nitrobenzoate
SMILESO=C(Oc1ccccc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H8N2O6/c16-13(9-4-3-5-10(8-9)14(17)18)21-12-7-2-1-6-11(12)15(19)20/h1-8H
InChIKeyDKIURRBCWPKVDQ-UHFFFAOYSA-N
MW288.22 g/mol
LogP2.72
Rot. Bonds4

About (2-nitrophenyl) 3-nitrobenzoate

(2-nitrophenyl) 3-nitrobenzoate (PubChem CID 3339758) has the molecular formula C13H8N2O6 and a molecular weight of 288.22 g/mol. Its IUPAC name is (2-nitrophenyl) 3-nitrobenzoate.

Molecular Properties

Compound Name(2-nitrophenyl) 3-nitrobenzoate
PubChem CID3339758
Molecular FormulaC13H8N2O6
Molecular Weight288.22 g/mol
Exact Mass288.04
IUPAC Name(2-nitrophenyl) 3-nitrobenzoate
SMILESO=C(Oc1ccccc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H8N2O6/c16-13(9-4-3-5-10(8-9)14(17)18)21-12-7-2-1-6-11(12)15(19)20/h1-8H
InChIKeyDKIURRBCWPKVDQ-UHFFFAOYSA-N
XLogP2.72
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
CID 3090025
(2-nitrophenyl) 3-chlorobenzoate
CID 836200
3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 175233348
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
(2,5-dichlorophenyl) 3-nitrobenzoate
CID 2672079
naphthalen-2-yl 3-nitrobenzoate
CID 591453
(2-nitrophenyl) 3,4,5-trimethoxybenzoate
CID 905326
(2-bromo-4-methylphenyl) 3-nitrobenzoate
CID 675659
[2-(2-iodo-6-methylphenyl)-3-methylphenyl] 3-nitrobenzoate
CID 146162131
ethane;methyl 3-nitrobenzoate
CID 166455377
[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3545267
(4-acetyl-2-methoxyphenyl) 3-nitrobenzoate
CID 8868662

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl) 3-nitrobenzoate?
The IUPAC name of (2-nitrophenyl) 3-nitrobenzoate (CID 3339758) is (2-nitrophenyl) 3-nitrobenzoate.
What is the SMILES notation for (2-nitrophenyl) 3-nitrobenzoate?
The canonical SMILES for (2-nitrophenyl) 3-nitrobenzoate is O=C(Oc1ccccc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2-nitrophenyl) 3-nitrobenzoate?
The InChIKey is DKIURRBCWPKVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O6/c16-13(9-4-3-5-10(8-9)14(17)18)21-12-7-2-1-6-11(12)15(19)20/h1-8H.
What are the key properties of (2-nitrophenyl) 3-nitrobenzoate?
(2-nitrophenyl) 3-nitrobenzoate has a molecular weight of 288.22 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl) 3-nitrobenzoate is sourced from PubChem (CID 3339758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).