2,3-dinitrooxybenzoic acid

C7H4N2O8 — CID 154141552

IUPAC2,3-dinitrooxybenzoic acid
SMILESO=C(O)c1cccc(O[N+](=O)[O-])c1O[N+](=O)[O-]
InChIInChI=1S/C7H4N2O8/c10-7(11)4-2-1-3-5(16-8(12)13)6(4)17-9(14)15/h1-3H,(H,10,11)
InChIKeyZDRLLQYICMQIOP-UHFFFAOYSA-N
MW244.12 g/mol
LogP0.53
Rot. Bonds5

About 2,3-dinitrooxybenzoic acid

2,3-dinitrooxybenzoic acid (PubChem CID 154141552) has the molecular formula C7H4N2O8 and a molecular weight of 244.12 g/mol. Its IUPAC name is 2,3-dinitrooxybenzoic acid.

Molecular Properties

Compound Name2,3-dinitrooxybenzoic acid
PubChem CID154141552
Molecular FormulaC7H4N2O8
Molecular Weight244.12 g/mol
Exact Mass244.00
IUPAC Name2,3-dinitrooxybenzoic acid
SMILESO=C(O)c1cccc(O[N+](=O)[O-])c1O[N+](=O)[O-]
InChIInChI=1S/C7H4N2O8/c10-7(11)4-2-1-3-5(16-8(12)13)6(4)17-9(14)15/h1-3H,(H,10,11)
InChIKeyZDRLLQYICMQIOP-UHFFFAOYSA-N
XLogP0.53
TPSA142.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.12
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid
CID 115930683
3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 151161089
2-acetyloxy-6-nitrooxybenzoic acid
CID 174409758
benzoic acid;(2-hydroxyphenyl) nitrate
CID 174507477
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
2-(2-methyl-6-nitrophenoxy)benzoic acid
CID 115554008
2-(2-nitrophenoxy)benzoic acid
CID 19922477
2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
3-(3-bromo-5-fluorophenoxy)-2-nitrobenzoic acid
CID 115541075
3-(2-methoxyethoxy)-2-nitrobenzoic acid
CID 69405433
3-(2-methoxyphenyl)-2-nitrobenzoic acid
CID 141393967
3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
CID 112576193

Frequently Asked Questions

What is the IUPAC name of 2,3-dinitrooxybenzoic acid?
The IUPAC name of 2,3-dinitrooxybenzoic acid (CID 154141552) is 2,3-dinitrooxybenzoic acid.
What is the SMILES notation for 2,3-dinitrooxybenzoic acid?
The canonical SMILES for 2,3-dinitrooxybenzoic acid is O=C(O)c1cccc(O[N+](=O)[O-])c1O[N+](=O)[O-].
What is the InChIKey of 2,3-dinitrooxybenzoic acid?
The InChIKey is ZDRLLQYICMQIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O8/c10-7(11)4-2-1-3-5(16-8(12)13)6(4)17-9(14)15/h1-3H,(H,10,11).
What are the key properties of 2,3-dinitrooxybenzoic acid?
2,3-dinitrooxybenzoic acid has a molecular weight of 244.12 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dinitrooxybenzoic acid is sourced from PubChem (CID 154141552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).