4-(6-imino-4-methoxycyclohexa-1,3-dien-1-yl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one

C16H16N3O4+ — CID 24846378

IUPAC4-(6-imino-4-methoxycyclohexa-1,3-dien-1-yl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
SMILES[H]/N=C1\CC(OC)=CC=C1c1c(=O)o[nH][n+]1-c1ccc(OC)cc1
InChIInChI=1S/C16H15N3O4/c1-21-11-5-3-10(4-6-11)19-15(16(20)23-18-19)13-8-7-12(22-2)9-14(13)17/h3-8,17H,9H2,1-2H3/p+1/b17-14+
InChIKeyIJLHJQCBQUHCTA-SAPNQHFASA-O
MW314.32 g/mol
LogP1.59
Rot. Bonds4

About 4-(6-imino-4-methoxycyclohexa-1,3-dien-1-yl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one

4-(6-imino-4-methoxycyclohexa-1,3-dien-1-yl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one (PubChem CID 24846378) has the molecular formula C16H16N3O4+ and a molecular weight of 314.32 g/mol. Its IUPAC name is 4-(6-imino-4-methoxycyclohexa-1,3-dien-1-yl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-(6-imino-4-methoxycyclohexa-1,3-dien-1-yl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
PubChem CID24846378
Molecular FormulaC16H16N3O4+
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC Name4-(6-imino-4-methoxycyclohexa-1,3-dien-1-yl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
SMILES[H]/N=C1\CC(OC)=CC=C1c1c(=O)o[nH][n+]1-c1ccc(OC)cc1
InChIInChI=1S/C16H15N3O4/c1-21-11-5-3-10(4-6-11)19-15(16(20)23-18-19)13-8-7-12(22-2)9-14(13)17/h3-8,17H,9H2,1-2H3/p+1/b17-14+
InChIKeyIJLHJQCBQUHCTA-SAPNQHFASA-O
XLogP1.59
TPSA92.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-imino-4-methoxycyclohexa-1,3-dien-1-yl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-(6-imino-4-methoxycyclohexa-1,3-dien-1-yl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one (CID 24846378) is 4-(6-imino-4-methoxycyclohexa-1,3-dien-1-yl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-(6-imino-4-methoxycyclohexa-1,3-dien-1-yl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-(6-imino-4-methoxycyclohexa-1,3-dien-1-yl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one is [H]/N=C1\CC(OC)=CC=C1c1c(=O)o[nH][n+]1-c1ccc(OC)cc1.
What is the InChIKey of 4-(6-imino-4-methoxycyclohexa-1,3-dien-1-yl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The InChIKey is IJLHJQCBQUHCTA-SAPNQHFASA-O. The full InChI is InChI=1S/C16H15N3O4/c1-21-11-5-3-10(4-6-11)19-15(16(20)23-18-19)13-8-7-12(22-2)9-14(13)17/h3-8,17H,9H2,1-2H3/p+1/b17-14+.
What are the key properties of 4-(6-imino-4-methoxycyclohexa-1,3-dien-1-yl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
4-(6-imino-4-methoxycyclohexa-1,3-dien-1-yl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one has a molecular weight of 314.32 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-imino-4-methoxycyclohexa-1,3-dien-1-yl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 24846378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).