4-nitro-7-oxido-3H-pyrrolo[2,3-b]pyridin-7-ium

C7H5N3O3 — CID 159986800

IUPAC4-nitro-7-oxido-3H-pyrrolo[2,3-b]pyridin-7-ium
SMILESO=[N+]([O-])c1cc[n+]([O-])c2c1CC=N2
InChIInChI=1S/C7H5N3O3/c11-9-4-2-6(10(12)13)5-1-3-8-7(5)9/h2-4H,1H2
InChIKeyOGLBNZOWFPZOCF-UHFFFAOYSA-N
MW179.14 g/mol
LogP0.49
Rot. Bonds1

About 4-nitro-7-oxido-3H-pyrrolo[2,3-b]pyridin-7-ium

4-nitro-7-oxido-3H-pyrrolo[2,3-b]pyridin-7-ium (PubChem CID 159986800) has the molecular formula C7H5N3O3 and a molecular weight of 179.14 g/mol. Its IUPAC name is 4-nitro-7-oxido-3H-pyrrolo[2,3-b]pyridin-7-ium.

Molecular Properties

Compound Name4-nitro-7-oxido-3H-pyrrolo[2,3-b]pyridin-7-ium
PubChem CID159986800
Molecular FormulaC7H5N3O3
Molecular Weight179.14 g/mol
Exact Mass179.03
IUPAC Name4-nitro-7-oxido-3H-pyrrolo[2,3-b]pyridin-7-ium
SMILESO=[N+]([O-])c1cc[n+]([O-])c2c1CC=N2
InChIInChI=1S/C7H5N3O3/c11-9-4-2-6(10(12)13)5-1-3-8-7(5)9/h2-4H,1H2
InChIKeyOGLBNZOWFPZOCF-UHFFFAOYSA-N
XLogP0.49
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.14
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,7-dinitro-4-oxidothieno[3,2-b]pyridin-4-ium
CID 14612052
2-bromo-3-methoxy-4-nitro-1-oxidopyridin-1-ium
CID 119098656
5-nitro-3H-indole
CID 22320744
3-bromo-4-nitro-1-oxidopyridin-1-ium
CID 548521
2-(methoxymethyl)-8-nitro-5-oxido-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium
CID 138543731
8-nitro-5-oxido-3,4-dihydro-2H-1,5-naphthyridin-5-ium-1-carboxylic acid
CID 138543589
aziridin-1-ium;2-nitrophenolate
CID 159334140
3-methylsulfonyl-4-nitro-1-oxidopyridin-1-ium
CID 21294242
1,2,3-trimethyl-4-nitropyridin-1-ium
CID 54361617
1-hydroxy-4-nitro-2-(4-nitro-1-oxidopyridin-1-ium-2-yl)pyridin-1-ium
CID 135953063
4-nitro-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
CID 91663888
8-iodo-5-nitro-1-oxidoquinolin-1-ium
CID 125496158

Frequently Asked Questions

What is the IUPAC name of 4-nitro-7-oxido-3H-pyrrolo[2,3-b]pyridin-7-ium?
The IUPAC name of 4-nitro-7-oxido-3H-pyrrolo[2,3-b]pyridin-7-ium (CID 159986800) is 4-nitro-7-oxido-3H-pyrrolo[2,3-b]pyridin-7-ium.
What is the SMILES notation for 4-nitro-7-oxido-3H-pyrrolo[2,3-b]pyridin-7-ium?
The canonical SMILES for 4-nitro-7-oxido-3H-pyrrolo[2,3-b]pyridin-7-ium is O=[N+]([O-])c1cc[n+]([O-])c2c1CC=N2.
What is the InChIKey of 4-nitro-7-oxido-3H-pyrrolo[2,3-b]pyridin-7-ium?
The InChIKey is OGLBNZOWFPZOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O3/c11-9-4-2-6(10(12)13)5-1-3-8-7(5)9/h2-4H,1H2.
What are the key properties of 4-nitro-7-oxido-3H-pyrrolo[2,3-b]pyridin-7-ium?
4-nitro-7-oxido-3H-pyrrolo[2,3-b]pyridin-7-ium has a molecular weight of 179.14 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-7-oxido-3H-pyrrolo[2,3-b]pyridin-7-ium is sourced from PubChem (CID 159986800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).