3-prop-2-enylnaphthalene-1,2-dione

C13H10O2 — CID 11252602

IUPAC3-prop-2-enylnaphthalene-1,2-dione
SMILESC=CCC1=Cc2ccccc2C(=O)C1=O
InChIInChI=1S/C13H10O2/c1-2-5-10-8-9-6-3-4-7-11(9)13(15)12(10)14/h2-4,6-8H,1,5H2
InChIKeyMRTHYULAXZNHJZ-UHFFFAOYSA-N
MW198.22 g/mol
LogP2.41
Rot. Bonds2

About 3-prop-2-enylnaphthalene-1,2-dione

3-prop-2-enylnaphthalene-1,2-dione (PubChem CID 11252602) has the molecular formula C13H10O2 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-prop-2-enylnaphthalene-1,2-dione.

Molecular Properties

Compound Name3-prop-2-enylnaphthalene-1,2-dione
PubChem CID11252602
Molecular FormulaC13H10O2
Molecular Weight198.22 g/mol
Exact Mass198.07
IUPAC Name3-prop-2-enylnaphthalene-1,2-dione
SMILESC=CCC1=Cc2ccccc2C(=O)C1=O
InChIInChI=1S/C13H10O2/c1-2-5-10-8-9-6-3-4-7-11(9)13(15)12(10)14/h2-4,6-8H,1,5H2
InChIKeyMRTHYULAXZNHJZ-UHFFFAOYSA-N
XLogP2.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-[(1-oxoinden-2-yl)methylidene]formamide
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2-(2-prop-2-enylphenyl)phenol;sulfuric acid
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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enylnaphthalene-1,2-dione?
The IUPAC name of 3-prop-2-enylnaphthalene-1,2-dione (CID 11252602) is 3-prop-2-enylnaphthalene-1,2-dione.
What is the SMILES notation for 3-prop-2-enylnaphthalene-1,2-dione?
The canonical SMILES for 3-prop-2-enylnaphthalene-1,2-dione is C=CCC1=Cc2ccccc2C(=O)C1=O.
What is the InChIKey of 3-prop-2-enylnaphthalene-1,2-dione?
The InChIKey is MRTHYULAXZNHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2/c1-2-5-10-8-9-6-3-4-7-11(9)13(15)12(10)14/h2-4,6-8H,1,5H2.
What are the key properties of 3-prop-2-enylnaphthalene-1,2-dione?
3-prop-2-enylnaphthalene-1,2-dione has a molecular weight of 198.22 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylnaphthalene-1,2-dione is sourced from PubChem (CID 11252602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).