4-(5,9-dioxo-1,2,3,4-tetrahydroisochromeno[4,3-g][1,4]benzoxazin-10-yl)benzonitrile

C22H14N2O4 — CID 87716999

IUPAC4-(5,9-dioxo-1,2,3,4-tetrahydroisochromeno[4,3-g][1,4]benzoxazin-10-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc3cc4c5c(c(=O)oc4cc3oc2=O)CCCC5)cc1
InChIInChI=1S/C22H14N2O4/c23-11-12-5-7-13(8-6-12)20-22(26)28-19-10-18-16(9-17(19)24-20)14-3-1-2-4-15(14)21(25)27-18/h5-10H,1-4H2
InChIKeyMCFINZGIQHSHNU-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.71
Rot. Bonds1

About 4-(5,9-dioxo-1,2,3,4-tetrahydroisochromeno[4,3-g][1,4]benzoxazin-10-yl)benzonitrile

4-(5,9-dioxo-1,2,3,4-tetrahydroisochromeno[4,3-g][1,4]benzoxazin-10-yl)benzonitrile (PubChem CID 87716999) has the molecular formula C22H14N2O4 and a molecular weight of 370.36 g/mol. Its IUPAC name is 4-(5,9-dioxo-1,2,3,4-tetrahydroisochromeno[4,3-g][1,4]benzoxazin-10-yl)benzonitrile.

Molecular Properties

Compound Name4-(5,9-dioxo-1,2,3,4-tetrahydroisochromeno[4,3-g][1,4]benzoxazin-10-yl)benzonitrile
PubChem CID87716999
Molecular FormulaC22H14N2O4
Molecular Weight370.36 g/mol
Exact Mass370.10
IUPAC Name4-(5,9-dioxo-1,2,3,4-tetrahydroisochromeno[4,3-g][1,4]benzoxazin-10-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc3cc4c5c(c(=O)oc4cc3oc2=O)CCCC5)cc1
InChIInChI=1S/C22H14N2O4/c23-11-12-5-7-13(8-6-12)20-22(26)28-19-10-18-16(9-17(19)24-20)14-3-1-2-4-15(14)21(25)27-18/h5-10H,1-4H2
InChIKeyMCFINZGIQHSHNU-UHFFFAOYSA-N
XLogP3.71
TPSA97.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5,9-dioxo-1,2,3,4-tetrahydroisochromeno[4,3-g][1,4]benzoxazin-10-yl)benzonitrile?
The IUPAC name of 4-(5,9-dioxo-1,2,3,4-tetrahydroisochromeno[4,3-g][1,4]benzoxazin-10-yl)benzonitrile (CID 87716999) is 4-(5,9-dioxo-1,2,3,4-tetrahydroisochromeno[4,3-g][1,4]benzoxazin-10-yl)benzonitrile.
What is the SMILES notation for 4-(5,9-dioxo-1,2,3,4-tetrahydroisochromeno[4,3-g][1,4]benzoxazin-10-yl)benzonitrile?
The canonical SMILES for 4-(5,9-dioxo-1,2,3,4-tetrahydroisochromeno[4,3-g][1,4]benzoxazin-10-yl)benzonitrile is N#Cc1ccc(-c2nc3cc4c5c(c(=O)oc4cc3oc2=O)CCCC5)cc1.
What is the InChIKey of 4-(5,9-dioxo-1,2,3,4-tetrahydroisochromeno[4,3-g][1,4]benzoxazin-10-yl)benzonitrile?
The InChIKey is MCFINZGIQHSHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O4/c23-11-12-5-7-13(8-6-12)20-22(26)28-19-10-18-16(9-17(19)24-20)14-3-1-2-4-15(14)21(25)27-18/h5-10H,1-4H2.
What are the key properties of 4-(5,9-dioxo-1,2,3,4-tetrahydroisochromeno[4,3-g][1,4]benzoxazin-10-yl)benzonitrile?
4-(5,9-dioxo-1,2,3,4-tetrahydroisochromeno[4,3-g][1,4]benzoxazin-10-yl)benzonitrile has a molecular weight of 370.36 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,9-dioxo-1,2,3,4-tetrahydroisochromeno[4,3-g][1,4]benzoxazin-10-yl)benzonitrile is sourced from PubChem (CID 87716999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).