4-hydroxy-5-nitro-1-phenyl-3,7-dihydro-2H-pyrrolo[2,3-b]pyridin-6-one

C13H11N3O4 — CID 135063132

IUPAC4-hydroxy-5-nitro-1-phenyl-3,7-dihydro-2H-pyrrolo[2,3-b]pyridin-6-one
SMILESO=c1[nH]c2c(c(O)c1[N+](=O)[O-])CCN2c1ccccc1
InChIInChI=1S/C13H11N3O4/c17-11-9-6-7-15(8-4-2-1-3-5-8)12(9)14-13(18)10(11)16(19)20/h1-5H,6-7H2,(H2,14,17,18)
InChIKeyRSFXDKRFBLZXJF-UHFFFAOYSA-N
MW273.25 g/mol
LogP1.68
Rot. Bonds2

About 4-hydroxy-5-nitro-1-phenyl-3,7-dihydro-2H-pyrrolo[2,3-b]pyridin-6-one

4-hydroxy-5-nitro-1-phenyl-3,7-dihydro-2H-pyrrolo[2,3-b]pyridin-6-one (PubChem CID 135063132) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is 4-hydroxy-5-nitro-1-phenyl-3,7-dihydro-2H-pyrrolo[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-nitro-1-phenyl-3,7-dihydro-2H-pyrrolo[2,3-b]pyridin-6-one
PubChem CID135063132
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name4-hydroxy-5-nitro-1-phenyl-3,7-dihydro-2H-pyrrolo[2,3-b]pyridin-6-one
SMILESO=c1[nH]c2c(c(O)c1[N+](=O)[O-])CCN2c1ccccc1
InChIInChI=1S/C13H11N3O4/c17-11-9-6-7-15(8-4-2-1-3-5-8)12(9)14-13(18)10(11)16(19)20/h1-5H,6-7H2,(H2,14,17,18)
InChIKeyRSFXDKRFBLZXJF-UHFFFAOYSA-N
XLogP1.68
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 51.68
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-nitro-1-phenyl-3,7-dihydro-2H-pyrrolo[2,3-b]pyridin-6-one?
The IUPAC name of 4-hydroxy-5-nitro-1-phenyl-3,7-dihydro-2H-pyrrolo[2,3-b]pyridin-6-one (CID 135063132) is 4-hydroxy-5-nitro-1-phenyl-3,7-dihydro-2H-pyrrolo[2,3-b]pyridin-6-one.
What is the SMILES notation for 4-hydroxy-5-nitro-1-phenyl-3,7-dihydro-2H-pyrrolo[2,3-b]pyridin-6-one?
The canonical SMILES for 4-hydroxy-5-nitro-1-phenyl-3,7-dihydro-2H-pyrrolo[2,3-b]pyridin-6-one is O=c1[nH]c2c(c(O)c1[N+](=O)[O-])CCN2c1ccccc1.
What is the InChIKey of 4-hydroxy-5-nitro-1-phenyl-3,7-dihydro-2H-pyrrolo[2,3-b]pyridin-6-one?
The InChIKey is RSFXDKRFBLZXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c17-11-9-6-7-15(8-4-2-1-3-5-8)12(9)14-13(18)10(11)16(19)20/h1-5H,6-7H2,(H2,14,17,18).
What are the key properties of 4-hydroxy-5-nitro-1-phenyl-3,7-dihydro-2H-pyrrolo[2,3-b]pyridin-6-one?
4-hydroxy-5-nitro-1-phenyl-3,7-dihydro-2H-pyrrolo[2,3-b]pyridin-6-one has a molecular weight of 273.25 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-nitro-1-phenyl-3,7-dihydro-2H-pyrrolo[2,3-b]pyridin-6-one is sourced from PubChem (CID 135063132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).