5-methoxy-3-(2-nitroethyl)-1H-pyrrolo[3,2-b]pyridine

C10H11N3O3 — CID 639514

IUPAC5-methoxy-3-(2-nitroethyl)-1H-pyrrolo[3,2-b]pyridine
SMILESCOc1ccc2[nH]cc(CC[N+](=O)[O-])c2n1
InChIInChI=1S/C10H11N3O3/c1-16-9-3-2-8-10(12-9)7(6-11-8)4-5-13(14)15/h2-3,6,11H,4-5H2,1H3
InChIKeyTXOWZDFHJWVQQG-UHFFFAOYSA-N
MW221.22 g/mol
LogP1.39
Rot. Bonds4

About 5-methoxy-3-(2-nitroethyl)-1H-pyrrolo[3,2-b]pyridine

5-methoxy-3-(2-nitroethyl)-1H-pyrrolo[3,2-b]pyridine (PubChem CID 639514) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is 5-methoxy-3-(2-nitroethyl)-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name5-methoxy-3-(2-nitroethyl)-1H-pyrrolo[3,2-b]pyridine
PubChem CID639514
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Name5-methoxy-3-(2-nitroethyl)-1H-pyrrolo[3,2-b]pyridine
SMILESCOc1ccc2[nH]cc(CC[N+](=O)[O-])c2n1
InChIInChI=1S/C10H11N3O3/c1-16-9-3-2-8-10(12-9)7(6-11-8)4-5-13(14)15/h2-3,6,11H,4-5H2,1H3
InChIKeyTXOWZDFHJWVQQG-UHFFFAOYSA-N
XLogP1.39
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 51.39
H-Bond Donors ≤ 51
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-methoxy-3-(2-nitroethyl)-1H-pyrrolo[3,2-b]pyridine?
The IUPAC name of 5-methoxy-3-(2-nitroethyl)-1H-pyrrolo[3,2-b]pyridine (CID 639514) is 5-methoxy-3-(2-nitroethyl)-1H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 5-methoxy-3-(2-nitroethyl)-1H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 5-methoxy-3-(2-nitroethyl)-1H-pyrrolo[3,2-b]pyridine is COc1ccc2[nH]cc(CC[N+](=O)[O-])c2n1.
What is the InChIKey of 5-methoxy-3-(2-nitroethyl)-1H-pyrrolo[3,2-b]pyridine?
The InChIKey is TXOWZDFHJWVQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3/c1-16-9-3-2-8-10(12-9)7(6-11-8)4-5-13(14)15/h2-3,6,11H,4-5H2,1H3.
What are the key properties of 5-methoxy-3-(2-nitroethyl)-1H-pyrrolo[3,2-b]pyridine?
5-methoxy-3-(2-nitroethyl)-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 221.22 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-(2-nitroethyl)-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 639514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).