1-hydroxy-8-methoxy-4-oxo-9H-pyrrolo[2,3-b]quinoline-2-carbonitrile

C13H9N3O3 — CID 140555034

IUPAC1-hydroxy-8-methoxy-4-oxo-9H-pyrrolo[2,3-b]quinoline-2-carbonitrile
SMILESCOc1cccc2c(=O)c3cc(C#N)n(O)c3[nH]c12
InChIInChI=1S/C13H9N3O3/c1-19-10-4-2-3-8-11(10)15-13-9(12(8)17)5-7(6-14)16(13)18/h2-5,18H,1H3,(H,15,17)
InChIKeyKRJFATUAFPFMOA-UHFFFAOYSA-N
MW255.23 g/mol
LogP1.60
Rot. Bonds1

About 1-hydroxy-8-methoxy-4-oxo-9H-pyrrolo[2,3-b]quinoline-2-carbonitrile

1-hydroxy-8-methoxy-4-oxo-9H-pyrrolo[2,3-b]quinoline-2-carbonitrile (PubChem CID 140555034) has the molecular formula C13H9N3O3 and a molecular weight of 255.23 g/mol. Its IUPAC name is 1-hydroxy-8-methoxy-4-oxo-9H-pyrrolo[2,3-b]quinoline-2-carbonitrile.

Molecular Properties

Compound Name1-hydroxy-8-methoxy-4-oxo-9H-pyrrolo[2,3-b]quinoline-2-carbonitrile
PubChem CID140555034
Molecular FormulaC13H9N3O3
Molecular Weight255.23 g/mol
Exact Mass255.06
IUPAC Name1-hydroxy-8-methoxy-4-oxo-9H-pyrrolo[2,3-b]quinoline-2-carbonitrile
SMILESCOc1cccc2c(=O)c3cc(C#N)n(O)c3[nH]c12
InChIInChI=1S/C13H9N3O3/c1-19-10-4-2-3-8-11(10)15-13-9(12(8)17)5-7(6-14)16(13)18/h2-5,18H,1H3,(H,15,17)
InChIKeyKRJFATUAFPFMOA-UHFFFAOYSA-N
XLogP1.60
TPSA91.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-8-methoxy-4-oxo-9H-pyrrolo[2,3-b]quinoline-2-carbonitrile?
The IUPAC name of 1-hydroxy-8-methoxy-4-oxo-9H-pyrrolo[2,3-b]quinoline-2-carbonitrile (CID 140555034) is 1-hydroxy-8-methoxy-4-oxo-9H-pyrrolo[2,3-b]quinoline-2-carbonitrile.
What is the SMILES notation for 1-hydroxy-8-methoxy-4-oxo-9H-pyrrolo[2,3-b]quinoline-2-carbonitrile?
The canonical SMILES for 1-hydroxy-8-methoxy-4-oxo-9H-pyrrolo[2,3-b]quinoline-2-carbonitrile is COc1cccc2c(=O)c3cc(C#N)n(O)c3[nH]c12.
What is the InChIKey of 1-hydroxy-8-methoxy-4-oxo-9H-pyrrolo[2,3-b]quinoline-2-carbonitrile?
The InChIKey is KRJFATUAFPFMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3/c1-19-10-4-2-3-8-11(10)15-13-9(12(8)17)5-7(6-14)16(13)18/h2-5,18H,1H3,(H,15,17).
What are the key properties of 1-hydroxy-8-methoxy-4-oxo-9H-pyrrolo[2,3-b]quinoline-2-carbonitrile?
1-hydroxy-8-methoxy-4-oxo-9H-pyrrolo[2,3-b]quinoline-2-carbonitrile has a molecular weight of 255.23 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-8-methoxy-4-oxo-9H-pyrrolo[2,3-b]quinoline-2-carbonitrile is sourced from PubChem (CID 140555034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).