1-(3-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine

C13H9N3O4S — CID 45267342

IUPAC1-(3-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)n2ccc3ncccc32)c1
InChIInChI=1S/C13H9N3O4S/c17-16(18)10-3-1-4-11(9-10)21(19,20)15-8-6-12-13(15)5-2-7-14-12/h1-9H
InChIKeyWNMBRGNYTPSYFO-UHFFFAOYSA-N
MW303.30 g/mol
LogP2.18
Rot. Bonds3

About 1-(3-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine

1-(3-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine (PubChem CID 45267342) has the molecular formula C13H9N3O4S and a molecular weight of 303.30 g/mol. Its IUPAC name is 1-(3-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-(3-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine
PubChem CID45267342
Molecular FormulaC13H9N3O4S
Molecular Weight303.30 g/mol
Exact Mass303.03
IUPAC Name1-(3-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)n2ccc3ncccc32)c1
InChIInChI=1S/C13H9N3O4S/c17-16(18)10-3-1-4-11(9-10)21(19,20)15-8-6-12-13(15)5-2-7-14-12/h1-9H
InChIKeyWNMBRGNYTPSYFO-UHFFFAOYSA-N
XLogP2.18
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine?
The IUPAC name of 1-(3-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine (CID 45267342) is 1-(3-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-(3-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-(3-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine is O=[N+]([O-])c1cccc(S(=O)(=O)n2ccc3ncccc32)c1.
What is the InChIKey of 1-(3-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine?
The InChIKey is WNMBRGNYTPSYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4S/c17-16(18)10-3-1-4-11(9-10)21(19,20)15-8-6-12-13(15)5-2-7-14-12/h1-9H.
What are the key properties of 1-(3-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine?
1-(3-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine has a molecular weight of 303.30 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine is sourced from PubChem (CID 45267342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).