5-nitro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid

C8H5N3O4 — CID 123135456

IUPAC5-nitro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1nc2[nH]ccc2cc1[N+](=O)[O-]
InChIInChI=1S/C8H5N3O4/c12-8(13)6-5(11(14)15)3-4-1-2-9-7(4)10-6/h1-3H,(H,9,10)(H,12,13)
InChIKeyGVVUGKPMTCLBIL-UHFFFAOYSA-N
MW207.15 g/mol
LogP1.17
Rot. Bonds2

About 5-nitro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid

5-nitro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid (PubChem CID 123135456) has the molecular formula C8H5N3O4 and a molecular weight of 207.15 g/mol. Its IUPAC name is 5-nitro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name5-nitro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid
PubChem CID123135456
Molecular FormulaC8H5N3O4
Molecular Weight207.15 g/mol
Exact Mass207.03
IUPAC Name5-nitro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1nc2[nH]ccc2cc1[N+](=O)[O-]
InChIInChI=1S/C8H5N3O4/c12-8(13)6-5(11(14)15)3-4-1-2-9-7(4)10-6/h1-3H,(H,9,10)(H,12,13)
InChIKeyGVVUGKPMTCLBIL-UHFFFAOYSA-N
XLogP1.17
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid?
The IUPAC name of 5-nitro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid (CID 123135456) is 5-nitro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 5-nitro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid?
The canonical SMILES for 5-nitro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid is O=C(O)c1nc2[nH]ccc2cc1[N+](=O)[O-].
What is the InChIKey of 5-nitro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid?
The InChIKey is GVVUGKPMTCLBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O4/c12-8(13)6-5(11(14)15)3-4-1-2-9-7(4)10-6/h1-3H,(H,9,10)(H,12,13).
What are the key properties of 5-nitro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid?
5-nitro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid has a molecular weight of 207.15 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 123135456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).