(Z)-N-[4-(2-ethoxy-2-oxoacetyl)-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate

C16H17N3O5 — CID 53277387

IUPAC(Z)-N-[4-(2-ethoxy-2-oxoacetyl)-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate
SMILESCCOC(=O)C(=O)c1c(/N=C(\[O-])c2ccccc2)on[n+]1C(C)C
InChIInChI=1S/C16H17N3O5/c1-4-23-16(22)13(20)12-15(24-18-19(12)10(2)3)17-14(21)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3
InChIKeyPIJNPYOQRWMMNZ-UHFFFAOYSA-N
MW331.33 g/mol
LogP0.73
Rot. Bonds6

About (Z)-N-[4-(2-ethoxy-2-oxoacetyl)-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate

(Z)-N-[4-(2-ethoxy-2-oxoacetyl)-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate (PubChem CID 53277387) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is (Z)-N-[4-(2-ethoxy-2-oxoacetyl)-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate.

Molecular Properties

Compound Name(Z)-N-[4-(2-ethoxy-2-oxoacetyl)-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate
PubChem CID53277387
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name(Z)-N-[4-(2-ethoxy-2-oxoacetyl)-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate
SMILESCCOC(=O)C(=O)c1c(/N=C(\[O-])c2ccccc2)on[n+]1C(C)C
InChIInChI=1S/C16H17N3O5/c1-4-23-16(22)13(20)12-15(24-18-19(12)10(2)3)17-14(21)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3
InChIKeyPIJNPYOQRWMMNZ-UHFFFAOYSA-N
XLogP0.73
TPSA108.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (Z)-N-[4-(2-ethoxy-2-oxoacetyl)-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate with MolForge

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Related Compounds

ethyl 2-oxo-2-phenylacetate
CID 15349
N-[3-(dimethylamino)-4-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
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ethyl 2-oxo-2-(3-phenylphenyl)acetate
CID 42639767
(Z)-N-[4-bromo-3-(4-methylphenyl)oxadiazol-3-ium-5-yl]benzenecarboximidate
CID 177401320
(Z)-N-[3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-yl]benzenecarboximidate
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[(2S)-2-methylbutyl] 2-oxo-2-phenylacetate
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ethyl (2Z)-2-hydroxyimino-2-phenylacetate
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diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314
ethyl (E)-2-benzoyl-4-bromopent-2-enoate
CID 134890203
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-(2-ethoxy-2-oxoacetyl)-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate?
The IUPAC name of (Z)-N-[4-(2-ethoxy-2-oxoacetyl)-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate (CID 53277387) is (Z)-N-[4-(2-ethoxy-2-oxoacetyl)-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate.
What is the SMILES notation for (Z)-N-[4-(2-ethoxy-2-oxoacetyl)-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate?
The canonical SMILES for (Z)-N-[4-(2-ethoxy-2-oxoacetyl)-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate is CCOC(=O)C(=O)c1c(/N=C(\[O-])c2ccccc2)on[n+]1C(C)C.
What is the InChIKey of (Z)-N-[4-(2-ethoxy-2-oxoacetyl)-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate?
The InChIKey is PIJNPYOQRWMMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-4-23-16(22)13(20)12-15(24-18-19(12)10(2)3)17-14(21)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3.
What are the key properties of (Z)-N-[4-(2-ethoxy-2-oxoacetyl)-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate?
(Z)-N-[4-(2-ethoxy-2-oxoacetyl)-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate has a molecular weight of 331.33 g/mol, XLogP of 0.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-(2-ethoxy-2-oxoacetyl)-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate is sourced from PubChem (CID 53277387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).