5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridine-9-carbaldehyde

C13H12N2O2 — CID 88906133

IUPAC5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridine-9-carbaldehyde
SMILESO=Cc1ccc2[nH]c(=O)c3c(c2c1)NCCC3
InChIInChI=1S/C13H12N2O2/c16-7-8-3-4-11-10(6-8)12-9(13(17)15-11)2-1-5-14-12/h3-4,6-7,14H,1-2,5H2,(H,15,17)
InChIKeyYJAMTSYTEPNBGP-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.70
Rot. Bonds1

About 5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridine-9-carbaldehyde

5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridine-9-carbaldehyde (PubChem CID 88906133) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridine-9-carbaldehyde.

Molecular Properties

Compound Name5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridine-9-carbaldehyde
PubChem CID88906133
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridine-9-carbaldehyde
SMILESO=Cc1ccc2[nH]c(=O)c3c(c2c1)NCCC3
InChIInChI=1S/C13H12N2O2/c16-7-8-3-4-11-10(6-8)12-9(13(17)15-11)2-1-5-14-12/h3-4,6-7,14H,1-2,5H2,(H,15,17)
InChIKeyYJAMTSYTEPNBGP-UHFFFAOYSA-N
XLogP1.70
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridine-9-carbaldehyde?
The IUPAC name of 5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridine-9-carbaldehyde (CID 88906133) is 5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridine-9-carbaldehyde.
What is the SMILES notation for 5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridine-9-carbaldehyde?
The canonical SMILES for 5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridine-9-carbaldehyde is O=Cc1ccc2[nH]c(=O)c3c(c2c1)NCCC3.
What is the InChIKey of 5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridine-9-carbaldehyde?
The InChIKey is YJAMTSYTEPNBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c16-7-8-3-4-11-10(6-8)12-9(13(17)15-11)2-1-5-14-12/h3-4,6-7,14H,1-2,5H2,(H,15,17).
What are the key properties of 5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridine-9-carbaldehyde?
5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridine-9-carbaldehyde has a molecular weight of 228.25 g/mol, XLogP of 1.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridine-9-carbaldehyde is sourced from PubChem (CID 88906133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).