3-(2,1,3-benzoxadiazol-5-ylmethylidene)pentane-2,4-dione

C12H10N2O3 — CID 20722951

IUPAC3-(2,1,3-benzoxadiazol-5-ylmethylidene)pentane-2,4-dione
SMILESCC(=O)C(=Cc1ccc2nonc2c1)C(C)=O
InChIInChI=1S/C12H10N2O3/c1-7(15)10(8(2)16)5-9-3-4-11-12(6-9)14-17-13-11/h3-6H,1-2H3
InChIKeyMYQBFOBXTQMCHX-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.78
Rot. Bonds3

About 3-(2,1,3-benzoxadiazol-5-ylmethylidene)pentane-2,4-dione

3-(2,1,3-benzoxadiazol-5-ylmethylidene)pentane-2,4-dione (PubChem CID 20722951) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 3-(2,1,3-benzoxadiazol-5-ylmethylidene)pentane-2,4-dione.

Molecular Properties

Compound Name3-(2,1,3-benzoxadiazol-5-ylmethylidene)pentane-2,4-dione
PubChem CID20722951
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name3-(2,1,3-benzoxadiazol-5-ylmethylidene)pentane-2,4-dione
SMILESCC(=O)C(=Cc1ccc2nonc2c1)C(C)=O
InChIInChI=1S/C12H10N2O3/c1-7(15)10(8(2)16)5-9-3-4-11-12(6-9)14-17-13-11/h3-6H,1-2H3
InChIKeyMYQBFOBXTQMCHX-UHFFFAOYSA-N
XLogP1.78
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-Methyl-2,1,3-benzoxadiazol-1-ium-1-olate
CID 140486
6-Methyl-2,1,3-benzoxadiazol-1-ium-1-olate
CID 299519
5-Methyl-2,1,3-benzoxadiazole
CID 519763
3-oxido-5-[(E)-2-phenylethenyl]-2,1,3-benzoxadiazol-3-ium
CID 25154872
1-oxido-5-[(E)-2-phenylethenyl]-2,1,3-benzoxadiazol-1-ium
CID 44423935
1-oxido-5-[(Z)-2-phenylethenyl]-2,1,3-benzoxadiazol-1-ium
CID 44424829
(E)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)-1-phenylprop-2-en-1-one
CID 44614306
(E)-1-(4-nitrophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one
CID 44614309
3-oxido-5-[(Z)-2-phenylethenyl]-2,1,3-benzoxadiazol-3-ium
CID 45485157
methyl (E)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-enoate
CID 53323001
(E)-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-1-phenylprop-2-en-1-one
CID 127033259
4-Methyl-2,1,3-benzoxadiazole
CID 584114

Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzoxadiazol-5-ylmethylidene)pentane-2,4-dione?
The IUPAC name of 3-(2,1,3-benzoxadiazol-5-ylmethylidene)pentane-2,4-dione (CID 20722951) is 3-(2,1,3-benzoxadiazol-5-ylmethylidene)pentane-2,4-dione.
What is the SMILES notation for 3-(2,1,3-benzoxadiazol-5-ylmethylidene)pentane-2,4-dione?
The canonical SMILES for 3-(2,1,3-benzoxadiazol-5-ylmethylidene)pentane-2,4-dione is CC(=O)C(=Cc1ccc2nonc2c1)C(C)=O.
What is the InChIKey of 3-(2,1,3-benzoxadiazol-5-ylmethylidene)pentane-2,4-dione?
The InChIKey is MYQBFOBXTQMCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-7(15)10(8(2)16)5-9-3-4-11-12(6-9)14-17-13-11/h3-6H,1-2H3.
What are the key properties of 3-(2,1,3-benzoxadiazol-5-ylmethylidene)pentane-2,4-dione?
3-(2,1,3-benzoxadiazol-5-ylmethylidene)pentane-2,4-dione has a molecular weight of 230.22 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzoxadiazol-5-ylmethylidene)pentane-2,4-dione is sourced from PubChem (CID 20722951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).