(E)-1-(4-methoxyphenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one

C16H12N2O4 — CID 44614308

IUPAC(E)-1-(4-methoxyphenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc3no[n+]([O-])c3c2)cc1
InChIInChI=1S/C16H12N2O4/c1-21-13-6-4-12(5-7-13)16(19)9-3-11-2-8-14-15(10-11)18(20)22-17-14/h2-10H,1H3/b9-3+
InChIKeyLICSHANBVQFKHV-YCRREMRBSA-N
MW296.28 g/mol
LogP2.37
Rot. Bonds4

About (E)-1-(4-methoxyphenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one

(E)-1-(4-methoxyphenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one (PubChem CID 44614308) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is (E)-1-(4-methoxyphenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methoxyphenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one
PubChem CID44614308
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name(E)-1-(4-methoxyphenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc3no[n+]([O-])c3c2)cc1
InChIInChI=1S/C16H12N2O4/c1-21-13-6-4-12(5-7-13)16(19)9-3-11-2-8-14-15(10-11)18(20)22-17-14/h2-10H,1H3/b9-3+
InChIKeyLICSHANBVQFKHV-YCRREMRBSA-N
XLogP2.37
TPSA79.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1H-Benzotriazol-1-yl 4-methoxybenzoate
CID 20655275
[1-(2,1,3-Benzoxadiazol-5-ylmethyl)piperidin-3-yl](4-methoxy-2-methylphenyl)methanone
CID 16190179
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 23705811
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate
CID 23705869
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 23705900
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoate
CID 23705901
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxobut-2-enoate
CID 44294928
[1-(2,1,3-Benzoxadiazol-5-ylmethyl)-3-piperidinyl](3-fluoro-4-methoxyphenyl)methanone
CID 16189927
5-[(E)-2-(4-methoxyphenyl)ethenyl]-1-oxido-2,1,3-benzoxadiazol-1-ium
CID 44423912
4-[(3-Oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde
CID 44560379
N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]-4-propoxybenzamide
CID 71698678
4-butoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
CID 71698679

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methoxyphenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methoxyphenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one (CID 44614308) is (E)-1-(4-methoxyphenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methoxyphenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methoxyphenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc3no[n+]([O-])c3c2)cc1.
What is the InChIKey of (E)-1-(4-methoxyphenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one?
The InChIKey is LICSHANBVQFKHV-YCRREMRBSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-21-13-6-4-12(5-7-13)16(19)9-3-11-2-8-14-15(10-11)18(20)22-17-14/h2-10H,1H3/b9-3+.
What are the key properties of (E)-1-(4-methoxyphenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one?
(E)-1-(4-methoxyphenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one has a molecular weight of 296.28 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxyphenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one is sourced from PubChem (CID 44614308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).