N-(3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-8-yl)formamide

C13H13N3O2 — CID 54008480

IUPACN-(3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-8-yl)formamide
SMILESO=CNc1ccc2c(c1)CCC1CC(=O)NN=C21
InChIInChI=1S/C13H13N3O2/c17-7-14-10-3-4-11-8(5-10)1-2-9-6-12(18)15-16-13(9)11/h3-5,7,9H,1-2,6H2,(H,14,17)(H,15,18)
InChIKeyKQPADSGDXGURFO-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.04
Rot. Bonds2

About N-(3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-8-yl)formamide

N-(3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-8-yl)formamide (PubChem CID 54008480) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is N-(3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-8-yl)formamide.

Molecular Properties

Compound NameN-(3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-8-yl)formamide
PubChem CID54008480
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC NameN-(3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-8-yl)formamide
SMILESO=CNc1ccc2c(c1)CCC1CC(=O)NN=C21
InChIInChI=1S/C13H13N3O2/c17-7-14-10-3-4-11-8(5-10)1-2-9-6-12(18)15-16-13(9)11/h3-5,7,9H,1-2,6H2,(H,14,17)(H,15,18)
InChIKeyKQPADSGDXGURFO-UHFFFAOYSA-N
XLogP1.04
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.04
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 N-(3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-8-yl)formamide?
The IUPAC name of N-(3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-8-yl)formamide (CID 54008480) is N-(3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-8-yl)formamide.
What is the SMILES notation for N-(3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-8-yl)formamide?
The canonical SMILES for N-(3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-8-yl)formamide is O=CNc1ccc2c(c1)CCC1CC(=O)NN=C21.
What is the InChIKey of N-(3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-8-yl)formamide?
The InChIKey is KQPADSGDXGURFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c17-7-14-10-3-4-11-8(5-10)1-2-9-6-12(18)15-16-13(9)11/h3-5,7,9H,1-2,6H2,(H,14,17)(H,15,18).
What are the key properties of N-(3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-8-yl)formamide?
N-(3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-8-yl)formamide has a molecular weight of 243.27 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-8-yl)formamide is sourced from PubChem (CID 54008480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).