3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnoline-8-carbonitrile

C13H11N3O — CID 3078592

IUPAC3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnoline-8-carbonitrile
SMILESN#Cc1ccc2c(c1)CCC1CC(=O)NN=C21
InChIInChI=1S/C13H11N3O/c14-7-8-1-4-11-9(5-8)2-3-10-6-12(17)15-16-13(10)11/h1,4-5,10H,2-3,6H2,(H,15,17)
InChIKeyQLBDZFYFCZJNTM-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.34
Rot. Bonds

About 3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnoline-8-carbonitrile

3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnoline-8-carbonitrile (PubChem CID 3078592) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is 3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnoline-8-carbonitrile.

Molecular Properties

Compound Name3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnoline-8-carbonitrile
PubChem CID3078592
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnoline-8-carbonitrile
SMILESN#Cc1ccc2c(c1)CCC1CC(=O)NN=C21
InChIInChI=1S/C13H11N3O/c14-7-8-1-4-11-9(5-8)2-3-10-6-12(17)15-16-13(10)11/h1,4-5,10H,2-3,6H2,(H,15,17)
InChIKeyQLBDZFYFCZJNTM-UHFFFAOYSA-N
XLogP1.34
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnoline-8-carbonitrile?
The IUPAC name of 3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnoline-8-carbonitrile (CID 3078592) is 3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnoline-8-carbonitrile.
What is the SMILES notation for 3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnoline-8-carbonitrile?
The canonical SMILES for 3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnoline-8-carbonitrile is N#Cc1ccc2c(c1)CCC1CC(=O)NN=C21.
What is the InChIKey of 3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnoline-8-carbonitrile?
The InChIKey is QLBDZFYFCZJNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c14-7-8-1-4-11-9(5-8)2-3-10-6-12(17)15-16-13(10)11/h1,4-5,10H,2-3,6H2,(H,15,17).
What are the key properties of 3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnoline-8-carbonitrile?
3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnoline-8-carbonitrile has a molecular weight of 225.25 g/mol, XLogP of 1.34, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnoline-8-carbonitrile is sourced from PubChem (CID 3078592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).