1a-phenyl-7aH-naphtho[2,3-b]oxirene-2,7-dione

C16H10O3 — CID 11736803

IUPAC1a-phenyl-7aH-naphtho[2,3-b]oxirene-2,7-dione
SMILESO=C1c2ccccc2C(=O)C2(c3ccccc3)OC12
InChIInChI=1S/C16H10O3/c17-13-11-8-4-5-9-12(11)14(18)16(15(13)19-16)10-6-2-1-3-7-10/h1-9,15H
InChIKeyNLSNAKRUDIWZPO-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.36
Rot. Bonds1

About 1a-phenyl-7aH-naphtho[2,3-b]oxirene-2,7-dione

1a-phenyl-7aH-naphtho[2,3-b]oxirene-2,7-dione (PubChem CID 11736803) has the molecular formula C16H10O3 and a molecular weight of 250.25 g/mol. Its IUPAC name is 1a-phenyl-7aH-naphtho[2,3-b]oxirene-2,7-dione.

Molecular Properties

Compound Name1a-phenyl-7aH-naphtho[2,3-b]oxirene-2,7-dione
PubChem CID11736803
Molecular FormulaC16H10O3
Molecular Weight250.25 g/mol
Exact Mass250.06
IUPAC Name1a-phenyl-7aH-naphtho[2,3-b]oxirene-2,7-dione
SMILESO=C1c2ccccc2C(=O)C2(c3ccccc3)OC12
InChIInChI=1S/C16H10O3/c17-13-11-8-4-5-9-12(11)14(18)16(15(13)19-16)10-6-2-1-3-7-10/h1-9,15H
InChIKeyNLSNAKRUDIWZPO-UHFFFAOYSA-N
XLogP2.36
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.36
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 1a-phenyl-7aH-naphtho[2,3-b]oxirene-2,7-dione?
The IUPAC name of 1a-phenyl-7aH-naphtho[2,3-b]oxirene-2,7-dione (CID 11736803) is 1a-phenyl-7aH-naphtho[2,3-b]oxirene-2,7-dione.
What is the SMILES notation for 1a-phenyl-7aH-naphtho[2,3-b]oxirene-2,7-dione?
The canonical SMILES for 1a-phenyl-7aH-naphtho[2,3-b]oxirene-2,7-dione is O=C1c2ccccc2C(=O)C2(c3ccccc3)OC12.
What is the InChIKey of 1a-phenyl-7aH-naphtho[2,3-b]oxirene-2,7-dione?
The InChIKey is NLSNAKRUDIWZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O3/c17-13-11-8-4-5-9-12(11)14(18)16(15(13)19-16)10-6-2-1-3-7-10/h1-9,15H.
What are the key properties of 1a-phenyl-7aH-naphtho[2,3-b]oxirene-2,7-dione?
1a-phenyl-7aH-naphtho[2,3-b]oxirene-2,7-dione has a molecular weight of 250.25 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1a-phenyl-7aH-naphtho[2,3-b]oxirene-2,7-dione is sourced from PubChem (CID 11736803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).