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

C13H11N3O4S — CID 126485505

IUPAC1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCc3cccnc32)c1
InChIInChI=1S/C13H11N3O4S/c17-16(18)11-4-1-5-12(9-11)21(19,20)15-8-6-10-3-2-7-14-13(10)15/h1-5,7,9H,6,8H2
InChIKeyDWMOMCDAPLNPIY-UHFFFAOYSA-N
MW305.31 g/mol
LogP1.74
Rot. Bonds3

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

1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine (PubChem CID 126485505) has the molecular formula C13H11N3O4S and a molecular weight of 305.31 g/mol. Its IUPAC name is 1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine
PubChem CID126485505
Molecular FormulaC13H11N3O4S
Molecular Weight305.31 g/mol
Exact Mass305.05
IUPAC Name1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCc3cccnc32)c1
InChIInChI=1S/C13H11N3O4S/c17-16(18)11-4-1-5-12(9-11)21(19,20)15-8-6-10-3-2-7-14-13(10)15/h1-5,7,9H,6,8H2
InChIKeyDWMOMCDAPLNPIY-UHFFFAOYSA-N
XLogP1.74
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine (CID 126485505) is 1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine is O=[N+]([O-])c1cccc(S(=O)(=O)N2CCc3cccnc32)c1.
What is the InChIKey of 1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine?
The InChIKey is DWMOMCDAPLNPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4S/c17-16(18)11-4-1-5-12(9-11)21(19,20)15-8-6-10-3-2-7-14-13(10)15/h1-5,7,9H,6,8H2.
What are the key properties of 1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine?
1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine has a molecular weight of 305.31 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine is sourced from PubChem (CID 126485505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).