8-(4-hydroxyoxan-3-yl)-7-oxo-9H-pyrrolo[3,4-h]quinoline-5-carbaldehyde

C17H16N2O4 — CID 123788005

IUPAC8-(4-hydroxyoxan-3-yl)-7-oxo-9H-pyrrolo[3,4-h]quinoline-5-carbaldehyde
SMILESO=Cc1cc2c(c3ncccc13)CN(C1COCCC1O)C2=O
InChIInChI=1S/C17H16N2O4/c20-8-10-6-12-13(16-11(10)2-1-4-18-16)7-19(17(12)22)14-9-23-5-3-15(14)21/h1-2,4,6,8,14-15,21H,3,5,7,9H2
InChIKeyKNICOZLRWVUBRC-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.15
Rot. Bonds2

About 8-(4-hydroxyoxan-3-yl)-7-oxo-9H-pyrrolo[3,4-h]quinoline-5-carbaldehyde

8-(4-hydroxyoxan-3-yl)-7-oxo-9H-pyrrolo[3,4-h]quinoline-5-carbaldehyde (PubChem CID 123788005) has the molecular formula C17H16N2O4 and a molecular weight of 312.32 g/mol. Its IUPAC name is 8-(4-hydroxyoxan-3-yl)-7-oxo-9H-pyrrolo[3,4-h]quinoline-5-carbaldehyde.

Molecular Properties

Compound Name8-(4-hydroxyoxan-3-yl)-7-oxo-9H-pyrrolo[3,4-h]quinoline-5-carbaldehyde
PubChem CID123788005
Molecular FormulaC17H16N2O4
Molecular Weight312.32 g/mol
Exact Mass312.11
IUPAC Name8-(4-hydroxyoxan-3-yl)-7-oxo-9H-pyrrolo[3,4-h]quinoline-5-carbaldehyde
SMILESO=Cc1cc2c(c3ncccc13)CN(C1COCCC1O)C2=O
InChIInChI=1S/C17H16N2O4/c20-8-10-6-12-13(16-11(10)2-1-4-18-16)7-19(17(12)22)14-9-23-5-3-15(14)21/h1-2,4,6,8,14-15,21H,3,5,7,9H2
InChIKeyKNICOZLRWVUBRC-UHFFFAOYSA-N
XLogP1.15
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-hydroxyoxan-3-yl)-7-oxo-9H-pyrrolo[3,4-h]quinoline-5-carbaldehyde?
The IUPAC name of 8-(4-hydroxyoxan-3-yl)-7-oxo-9H-pyrrolo[3,4-h]quinoline-5-carbaldehyde (CID 123788005) is 8-(4-hydroxyoxan-3-yl)-7-oxo-9H-pyrrolo[3,4-h]quinoline-5-carbaldehyde.
What is the SMILES notation for 8-(4-hydroxyoxan-3-yl)-7-oxo-9H-pyrrolo[3,4-h]quinoline-5-carbaldehyde?
The canonical SMILES for 8-(4-hydroxyoxan-3-yl)-7-oxo-9H-pyrrolo[3,4-h]quinoline-5-carbaldehyde is O=Cc1cc2c(c3ncccc13)CN(C1COCCC1O)C2=O.
What is the InChIKey of 8-(4-hydroxyoxan-3-yl)-7-oxo-9H-pyrrolo[3,4-h]quinoline-5-carbaldehyde?
The InChIKey is KNICOZLRWVUBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c20-8-10-6-12-13(16-11(10)2-1-4-18-16)7-19(17(12)22)14-9-23-5-3-15(14)21/h1-2,4,6,8,14-15,21H,3,5,7,9H2.
What are the key properties of 8-(4-hydroxyoxan-3-yl)-7-oxo-9H-pyrrolo[3,4-h]quinoline-5-carbaldehyde?
8-(4-hydroxyoxan-3-yl)-7-oxo-9H-pyrrolo[3,4-h]quinoline-5-carbaldehyde has a molecular weight of 312.32 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-hydroxyoxan-3-yl)-7-oxo-9H-pyrrolo[3,4-h]quinoline-5-carbaldehyde is sourced from PubChem (CID 123788005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).