1,1a-diphenyl-7aH-naphtho[2,3-b]azirine-2,7-dione

C22H15NO2 — CID 12687867

IUPAC1,1a-diphenyl-7aH-naphtho[2,3-b]azirine-2,7-dione
SMILESO=C1c2ccccc2C(=O)C2(c3ccccc3)C1N2c1ccccc1
InChIInChI=1S/C22H15NO2/c24-19-17-13-7-8-14-18(17)21(25)22(15-9-3-1-4-10-15)20(19)23(22)16-11-5-2-6-12-16/h1-14,20H
InChIKeyUPMQZYRGBXPCSB-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.85
Rot. Bonds2

About 1,1a-diphenyl-7aH-naphtho[2,3-b]azirine-2,7-dione

1,1a-diphenyl-7aH-naphtho[2,3-b]azirine-2,7-dione (PubChem CID 12687867) has the molecular formula C22H15NO2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 1,1a-diphenyl-7aH-naphtho[2,3-b]azirine-2,7-dione.

Molecular Properties

Compound Name1,1a-diphenyl-7aH-naphtho[2,3-b]azirine-2,7-dione
PubChem CID12687867
Molecular FormulaC22H15NO2
Molecular Weight325.37 g/mol
Exact Mass325.11
IUPAC Name1,1a-diphenyl-7aH-naphtho[2,3-b]azirine-2,7-dione
SMILESO=C1c2ccccc2C(=O)C2(c3ccccc3)C1N2c1ccccc1
InChIInChI=1S/C22H15NO2/c24-19-17-13-7-8-14-18(17)21(25)22(15-9-3-1-4-10-15)20(19)23(22)16-11-5-2-6-12-16/h1-14,20H
InChIKeyUPMQZYRGBXPCSB-UHFFFAOYSA-N
XLogP3.85
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1a-diphenyl-7aH-naphtho[2,3-b]azirine-2,7-dione?
The IUPAC name of 1,1a-diphenyl-7aH-naphtho[2,3-b]azirine-2,7-dione (CID 12687867) is 1,1a-diphenyl-7aH-naphtho[2,3-b]azirine-2,7-dione.
What is the SMILES notation for 1,1a-diphenyl-7aH-naphtho[2,3-b]azirine-2,7-dione?
The canonical SMILES for 1,1a-diphenyl-7aH-naphtho[2,3-b]azirine-2,7-dione is O=C1c2ccccc2C(=O)C2(c3ccccc3)C1N2c1ccccc1.
What is the InChIKey of 1,1a-diphenyl-7aH-naphtho[2,3-b]azirine-2,7-dione?
The InChIKey is UPMQZYRGBXPCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO2/c24-19-17-13-7-8-14-18(17)21(25)22(15-9-3-1-4-10-15)20(19)23(22)16-11-5-2-6-12-16/h1-14,20H.
What are the key properties of 1,1a-diphenyl-7aH-naphtho[2,3-b]azirine-2,7-dione?
1,1a-diphenyl-7aH-naphtho[2,3-b]azirine-2,7-dione has a molecular weight of 325.37 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1a-diphenyl-7aH-naphtho[2,3-b]azirine-2,7-dione is sourced from PubChem (CID 12687867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).