6-methyl-3-nitro-1H-pyrrolo[2,3-b]pyridine-2-carbaldehyde

C9H7N3O3 — CID 130062831

IUPAC6-methyl-3-nitro-1H-pyrrolo[2,3-b]pyridine-2-carbaldehyde
SMILESCc1ccc2c([N+](=O)[O-])c(C=O)[nH]c2n1
InChIInChI=1S/C9H7N3O3/c1-5-2-3-6-8(12(14)15)7(4-13)11-9(6)10-5/h2-4H,1H3,(H,10,11)
InChIKeyAFLNCPZKNMPWIG-UHFFFAOYSA-N
MW205.17 g/mol
LogP1.59
Rot. Bonds2

About 6-methyl-3-nitro-1H-pyrrolo[2,3-b]pyridine-2-carbaldehyde

6-methyl-3-nitro-1H-pyrrolo[2,3-b]pyridine-2-carbaldehyde (PubChem CID 130062831) has the molecular formula C9H7N3O3 and a molecular weight of 205.17 g/mol. Its IUPAC name is 6-methyl-3-nitro-1H-pyrrolo[2,3-b]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name6-methyl-3-nitro-1H-pyrrolo[2,3-b]pyridine-2-carbaldehyde
PubChem CID130062831
Molecular FormulaC9H7N3O3
Molecular Weight205.17 g/mol
Exact Mass205.05
IUPAC Name6-methyl-3-nitro-1H-pyrrolo[2,3-b]pyridine-2-carbaldehyde
SMILESCc1ccc2c([N+](=O)[O-])c(C=O)[nH]c2n1
InChIInChI=1S/C9H7N3O3/c1-5-2-3-6-8(12(14)15)7(4-13)11-9(6)10-5/h2-4H,1H3,(H,10,11)
InChIKeyAFLNCPZKNMPWIG-UHFFFAOYSA-N
XLogP1.59
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 6-methyl-3-nitro-1H-pyrrolo[2,3-b]pyridine-2-carbaldehyde?
The IUPAC name of 6-methyl-3-nitro-1H-pyrrolo[2,3-b]pyridine-2-carbaldehyde (CID 130062831) is 6-methyl-3-nitro-1H-pyrrolo[2,3-b]pyridine-2-carbaldehyde.
What is the SMILES notation for 6-methyl-3-nitro-1H-pyrrolo[2,3-b]pyridine-2-carbaldehyde?
The canonical SMILES for 6-methyl-3-nitro-1H-pyrrolo[2,3-b]pyridine-2-carbaldehyde is Cc1ccc2c([N+](=O)[O-])c(C=O)[nH]c2n1.
What is the InChIKey of 6-methyl-3-nitro-1H-pyrrolo[2,3-b]pyridine-2-carbaldehyde?
The InChIKey is AFLNCPZKNMPWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3/c1-5-2-3-6-8(12(14)15)7(4-13)11-9(6)10-5/h2-4H,1H3,(H,10,11).
What are the key properties of 6-methyl-3-nitro-1H-pyrrolo[2,3-b]pyridine-2-carbaldehyde?
6-methyl-3-nitro-1H-pyrrolo[2,3-b]pyridine-2-carbaldehyde has a molecular weight of 205.17 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-nitro-1H-pyrrolo[2,3-b]pyridine-2-carbaldehyde is sourced from PubChem (CID 130062831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).