1-methyl-3-nitropyrrolo[2,3-b]pyridine

C8H7N3O2 — CID 13295897

IUPAC1-methyl-3-nitropyrrolo[2,3-b]pyridine
SMILESCn1cc([N+](=O)[O-])c2cccnc21
InChIInChI=1S/C8H7N3O2/c1-10-5-7(11(12)13)6-3-2-4-9-8(6)10/h2-5H,1H3
InChIKeyHPJPEMIPWRFUJF-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.48
Rot. Bonds1

About 1-methyl-3-nitropyrrolo[2,3-b]pyridine

1-methyl-3-nitropyrrolo[2,3-b]pyridine (PubChem CID 13295897) has the molecular formula C8H7N3O2 and a molecular weight of 177.16 g/mol. Its IUPAC name is 1-methyl-3-nitropyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-methyl-3-nitropyrrolo[2,3-b]pyridine
PubChem CID13295897
Molecular FormulaC8H7N3O2
Molecular Weight177.16 g/mol
Exact Mass177.05
IUPAC Name1-methyl-3-nitropyrrolo[2,3-b]pyridine
SMILESCn1cc([N+](=O)[O-])c2cccnc21
InChIInChI=1S/C8H7N3O2/c1-10-5-7(11(12)13)6-3-2-4-9-8(6)10/h2-5H,1H3
InChIKeyHPJPEMIPWRFUJF-UHFFFAOYSA-N
XLogP1.48
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.48
H-Bond Donors ≤ 50
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 1-methyl-3-nitropyrrolo[2,3-b]pyridine?
The IUPAC name of 1-methyl-3-nitropyrrolo[2,3-b]pyridine (CID 13295897) is 1-methyl-3-nitropyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-methyl-3-nitropyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-methyl-3-nitropyrrolo[2,3-b]pyridine is Cn1cc([N+](=O)[O-])c2cccnc21.
What is the InChIKey of 1-methyl-3-nitropyrrolo[2,3-b]pyridine?
The InChIKey is HPJPEMIPWRFUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2/c1-10-5-7(11(12)13)6-3-2-4-9-8(6)10/h2-5H,1H3.
What are the key properties of 1-methyl-3-nitropyrrolo[2,3-b]pyridine?
1-methyl-3-nitropyrrolo[2,3-b]pyridine has a molecular weight of 177.16 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-nitropyrrolo[2,3-b]pyridine is sourced from PubChem (CID 13295897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).