3-nitroso-2-nitrosooxybenzoic acid

C7H4N2O5 — CID 174416036

IUPAC3-nitroso-2-nitrosooxybenzoic acid
SMILESO=NOc1c(N=O)cccc1C(=O)O
InChIInChI=1S/C7H4N2O5/c10-7(11)4-2-1-3-5(8-12)6(4)14-9-13/h1-3H,(H,10,11)
InChIKeyHLXJDHYBUQORAL-UHFFFAOYSA-N
MW196.12 g/mol
LogP1.84
Rot. Bonds4

About 3-nitroso-2-nitrosooxybenzoic acid

3-nitroso-2-nitrosooxybenzoic acid (PubChem CID 174416036) has the molecular formula C7H4N2O5 and a molecular weight of 196.12 g/mol. Its IUPAC name is 3-nitroso-2-nitrosooxybenzoic acid.

Molecular Properties

Compound Name3-nitroso-2-nitrosooxybenzoic acid
PubChem CID174416036
Molecular FormulaC7H4N2O5
Molecular Weight196.12 g/mol
Exact Mass196.01
IUPAC Name3-nitroso-2-nitrosooxybenzoic acid
SMILESO=NOc1c(N=O)cccc1C(=O)O
InChIInChI=1S/C7H4N2O5/c10-7(11)4-2-1-3-5(8-12)6(4)14-9-13/h1-3H,(H,10,11)
InChIKeyHLXJDHYBUQORAL-UHFFFAOYSA-N
XLogP1.84
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.12
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
2-(sulfonylamino)benzoic acid
CID 19737501
2-acetyloxy-3-azidobenzoic acid
CID 150400967
diethylamino 2-nitrosobenzoate
CID 134930377
2,3-bis(iodomethoxy)benzoic acid
CID 89109362
benzene;naphthalene-1,8-dicarboxylic acid
CID 174823001
carbonic acid;2-methoxy-3-methylbenzoic acid
CID 69114521
1-(2-hydroxy-3-nitrosophenyl)ethanone
CID 152988503
3-amino-2-aminooxybenzoic acid
CID 54335840
CID 175079027
CID 175079027
3-nitrosobenzene-1,2-dicarbonyl chloride
CID 175328999
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804

Frequently Asked Questions

What is the IUPAC name of 3-nitroso-2-nitrosooxybenzoic acid?
The IUPAC name of 3-nitroso-2-nitrosooxybenzoic acid (CID 174416036) is 3-nitroso-2-nitrosooxybenzoic acid.
What is the SMILES notation for 3-nitroso-2-nitrosooxybenzoic acid?
The canonical SMILES for 3-nitroso-2-nitrosooxybenzoic acid is O=NOc1c(N=O)cccc1C(=O)O.
What is the InChIKey of 3-nitroso-2-nitrosooxybenzoic acid?
The InChIKey is HLXJDHYBUQORAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O5/c10-7(11)4-2-1-3-5(8-12)6(4)14-9-13/h1-3H,(H,10,11).
What are the key properties of 3-nitroso-2-nitrosooxybenzoic acid?
3-nitroso-2-nitrosooxybenzoic acid has a molecular weight of 196.12 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitroso-2-nitrosooxybenzoic acid is sourced from PubChem (CID 174416036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).