(E)-1-naphthalen-2-yl-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one

C19H12N2O3 — CID 127033560

IUPAC(E)-1-naphthalen-2-yl-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)no[n+]2[O-])c1ccc2ccccc2c1
InChIInChI=1S/C19H12N2O3/c22-19(16-8-7-14-3-1-2-4-15(14)12-16)10-6-13-5-9-18-17(11-13)20-24-21(18)23/h1-12H/b10-6+
InChIKeyIBBGYRYVBVFCAD-UXBLZVDNSA-N
MW316.32 g/mol
LogP3.51
Rot. Bonds3

About (E)-1-naphthalen-2-yl-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one

(E)-1-naphthalen-2-yl-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one (PubChem CID 127033560) has the molecular formula C19H12N2O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is (E)-1-naphthalen-2-yl-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-naphthalen-2-yl-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one
PubChem CID127033560
Molecular FormulaC19H12N2O3
Molecular Weight316.32 g/mol
Exact Mass316.08
IUPAC Name(E)-1-naphthalen-2-yl-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)no[n+]2[O-])c1ccc2ccccc2c1
InChIInChI=1S/C19H12N2O3/c22-19(16-8-7-14-3-1-2-4-15(14)12-16)10-6-13-5-9-18-17(11-13)20-24-21(18)23/h1-12H/b10-6+
InChIKeyIBBGYRYVBVFCAD-UXBLZVDNSA-N
XLogP3.51
TPSA70.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-naphthalen-2-yl-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-naphthalen-2-yl-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one (CID 127033560) is (E)-1-naphthalen-2-yl-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-naphthalen-2-yl-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-naphthalen-2-yl-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one is O=C(/C=C/c1ccc2c(c1)no[n+]2[O-])c1ccc2ccccc2c1.
What is the InChIKey of (E)-1-naphthalen-2-yl-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one?
The InChIKey is IBBGYRYVBVFCAD-UXBLZVDNSA-N. The full InChI is InChI=1S/C19H12N2O3/c22-19(16-8-7-14-3-1-2-4-15(14)12-16)10-6-13-5-9-18-17(11-13)20-24-21(18)23/h1-12H/b10-6+.
What are the key properties of (E)-1-naphthalen-2-yl-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one?
(E)-1-naphthalen-2-yl-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one has a molecular weight of 316.32 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-naphthalen-2-yl-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one is sourced from PubChem (CID 127033560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).