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

C13H10O3 — CID 134862807

IUPAC1a-prop-2-enyl-7aH-naphtho[2,3-b]oxirene-2,7-dione
SMILESC=CCC12OC1C(=O)c1ccccc1C2=O
InChIInChI=1S/C13H10O3/c1-2-7-13-11(15)9-6-4-3-5-8(9)10(14)12(13)16-13/h2-6,12H,1,7H2
InChIKeyPRTKHOAHESPVHI-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.78
Rot. Bonds2

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

1a-prop-2-enyl-7aH-naphtho[2,3-b]oxirene-2,7-dione (PubChem CID 134862807) has the molecular formula C13H10O3 and a molecular weight of 214.22 g/mol. Its IUPAC name is 1a-prop-2-enyl-7aH-naphtho[2,3-b]oxirene-2,7-dione.

Molecular Properties

Compound Name1a-prop-2-enyl-7aH-naphtho[2,3-b]oxirene-2,7-dione
PubChem CID134862807
Molecular FormulaC13H10O3
Molecular Weight214.22 g/mol
Exact Mass214.06
IUPAC Name1a-prop-2-enyl-7aH-naphtho[2,3-b]oxirene-2,7-dione
SMILESC=CCC12OC1C(=O)c1ccccc1C2=O
InChIInChI=1S/C13H10O3/c1-2-7-13-11(15)9-6-4-3-5-8(9)10(14)12(13)16-13/h2-6,12H,1,7H2
InChIKeyPRTKHOAHESPVHI-UHFFFAOYSA-N
XLogP1.78
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-prop-2-enyl-7aH-naphtho[2,3-b]oxirene-2,7-dione?
The IUPAC name of 1a-prop-2-enyl-7aH-naphtho[2,3-b]oxirene-2,7-dione (CID 134862807) is 1a-prop-2-enyl-7aH-naphtho[2,3-b]oxirene-2,7-dione.
What is the SMILES notation for 1a-prop-2-enyl-7aH-naphtho[2,3-b]oxirene-2,7-dione?
The canonical SMILES for 1a-prop-2-enyl-7aH-naphtho[2,3-b]oxirene-2,7-dione is C=CCC12OC1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1a-prop-2-enyl-7aH-naphtho[2,3-b]oxirene-2,7-dione?
The InChIKey is PRTKHOAHESPVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O3/c1-2-7-13-11(15)9-6-4-3-5-8(9)10(14)12(13)16-13/h2-6,12H,1,7H2.
What are the key properties of 1a-prop-2-enyl-7aH-naphtho[2,3-b]oxirene-2,7-dione?
1a-prop-2-enyl-7aH-naphtho[2,3-b]oxirene-2,7-dione has a molecular weight of 214.22 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1a-prop-2-enyl-7aH-naphtho[2,3-b]oxirene-2,7-dione is sourced from PubChem (CID 134862807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).