5a,14-dihydro-[1,4]benzoxazino[3,2-b]phenoxazine-2,3-dione

C18H10N2O4 — CID 164946403

IUPAC5a,14-dihydro-[1,4]benzoxazino[3,2-b]phenoxazine-2,3-dione
SMILESO=C1C=C2NC3=CC4=Nc5ccccc5OC4=CC3OC2=CC1=O
InChIInChI=1S/C18H10N2O4/c21-13-6-12-16(7-14(13)22)24-18-8-17-10(5-11(18)20-12)19-9-3-1-2-4-15(9)23-17/h1-8,18,20H
InChIKeyRPKPEUHIFATGAU-UHFFFAOYSA-N
MW318.29 g/mol
LogP1.84
Rot. Bonds

About 5a,14-dihydro-[1,4]benzoxazino[3,2-b]phenoxazine-2,3-dione

5a,14-dihydro-[1,4]benzoxazino[3,2-b]phenoxazine-2,3-dione (PubChem CID 164946403) has the molecular formula C18H10N2O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is 5a,14-dihydro-[1,4]benzoxazino[3,2-b]phenoxazine-2,3-dione.

Molecular Properties

Compound Name5a,14-dihydro-[1,4]benzoxazino[3,2-b]phenoxazine-2,3-dione
PubChem CID164946403
Molecular FormulaC18H10N2O4
Molecular Weight318.29 g/mol
Exact Mass318.06
IUPAC Name5a,14-dihydro-[1,4]benzoxazino[3,2-b]phenoxazine-2,3-dione
SMILESO=C1C=C2NC3=CC4=Nc5ccccc5OC4=CC3OC2=CC1=O
InChIInChI=1S/C18H10N2O4/c21-13-6-12-16(7-14(13)22)24-18-8-17-10(5-11(18)20-12)19-9-3-1-2-4-15(9)23-17/h1-8,18,20H
InChIKeyRPKPEUHIFATGAU-UHFFFAOYSA-N
XLogP1.84
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5a,14-dihydro-[1,4]benzoxazino[3,2-b]phenoxazine-2,3-dione?
The IUPAC name of 5a,14-dihydro-[1,4]benzoxazino[3,2-b]phenoxazine-2,3-dione (CID 164946403) is 5a,14-dihydro-[1,4]benzoxazino[3,2-b]phenoxazine-2,3-dione.
What is the SMILES notation for 5a,14-dihydro-[1,4]benzoxazino[3,2-b]phenoxazine-2,3-dione?
The canonical SMILES for 5a,14-dihydro-[1,4]benzoxazino[3,2-b]phenoxazine-2,3-dione is O=C1C=C2NC3=CC4=Nc5ccccc5OC4=CC3OC2=CC1=O.
What is the InChIKey of 5a,14-dihydro-[1,4]benzoxazino[3,2-b]phenoxazine-2,3-dione?
The InChIKey is RPKPEUHIFATGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2O4/c21-13-6-12-16(7-14(13)22)24-18-8-17-10(5-11(18)20-12)19-9-3-1-2-4-15(9)23-17/h1-8,18,20H.
What are the key properties of 5a,14-dihydro-[1,4]benzoxazino[3,2-b]phenoxazine-2,3-dione?
5a,14-dihydro-[1,4]benzoxazino[3,2-b]phenoxazine-2,3-dione has a molecular weight of 318.29 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5a,14-dihydro-[1,4]benzoxazino[3,2-b]phenoxazine-2,3-dione is sourced from PubChem (CID 164946403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).