2-nitrobenzene-1,3-dicarboxylate

C8H3NO6-2 — CID 19386615

IUPAC2-nitrobenzene-1,3-dicarboxylate
SMILESO=C([O-])c1cccc(C(=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)/p-2
InChIKeyCAHWDGJDQYAFHM-UHFFFAOYSA-L
MW209.11 g/mol
LogP-1.68
Rot. Bonds3

About 2-nitrobenzene-1,3-dicarboxylate

2-nitrobenzene-1,3-dicarboxylate (PubChem CID 19386615) has the molecular formula C8H3NO6-2 and a molecular weight of 209.11 g/mol. Its IUPAC name is 2-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name2-nitrobenzene-1,3-dicarboxylate
PubChem CID19386615
Molecular FormulaC8H3NO6-2
Molecular Weight209.11 g/mol
Exact Mass209.00
IUPAC Name2-nitrobenzene-1,3-dicarboxylate
SMILESO=C([O-])c1cccc(C(=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)/p-2
InChIKeyCAHWDGJDQYAFHM-UHFFFAOYSA-L
XLogP-1.68
TPSA123.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.11
LogP ≤ 5-1.68
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'}

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Related Compounds

bis(2,3-dinitrobenzoate);nickel(2+)
CID 175806304
silver 3-methyl-2-nitrobenzoate
CID 162078770
(2-azanidylcyclohexyl)azanide;2-nitrobenzene-1,3-dicarboxylate;platinum(4+)
CID 24843077
3-acetamido-2-nitrobenzoate
CID 7154741
1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione
CID 18546886
sodium 2-carboxy-3-nitrobenzoate
CID 70569623
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
azanium 2-carbamoyl-3-nitrobenzoate
CID 22626949
2-ethyl-3-nitrobenzoate
CID 21114937
lead(2+) dihydride;phthalate
CID 155293254
pentakis(lead(2+));phthalate
CID 173427098
disilver;phthalate
CID 21449237

Frequently Asked Questions

What is the IUPAC name of 2-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 2-nitrobenzene-1,3-dicarboxylate (CID 19386615) is 2-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 2-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 2-nitrobenzene-1,3-dicarboxylate is O=C([O-])c1cccc(C(=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 2-nitrobenzene-1,3-dicarboxylate?
The InChIKey is CAHWDGJDQYAFHM-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)/p-2.
What are the key properties of 2-nitrobenzene-1,3-dicarboxylate?
2-nitrobenzene-1,3-dicarboxylate has a molecular weight of 209.11 g/mol, XLogP of -1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 19386615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).