3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methoxy-5-oxopent-1-ene-1-diazonium

C14H12N3O5+ — CID 3581197

IUPAC3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methoxy-5-oxopent-1-ene-1-diazonium
SMILESCOC(=O)CC(C(O)=C[N+]#N)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H11N3O5/c1-22-12(19)6-10(11(18)7-16-15)17-13(20)8-4-2-3-5-9(8)14(17)21/h2-5,7,10H,6H2,1H3/p+1
InChIKeySYFCFVSMESNMHD-UHFFFAOYSA-O
MW302.27 g/mol
LogP1.47
Rot. Bonds4

About 3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methoxy-5-oxopent-1-ene-1-diazonium

3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methoxy-5-oxopent-1-ene-1-diazonium (PubChem CID 3581197) has the molecular formula C14H12N3O5+ and a molecular weight of 302.27 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methoxy-5-oxopent-1-ene-1-diazonium.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methoxy-5-oxopent-1-ene-1-diazonium
PubChem CID3581197
Molecular FormulaC14H12N3O5+
Molecular Weight302.27 g/mol
Exact Mass302.08
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methoxy-5-oxopent-1-ene-1-diazonium
SMILESCOC(=O)CC(C(O)=C[N+]#N)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H11N3O5/c1-22-12(19)6-10(11(18)7-16-15)17-13(20)8-4-2-3-5-9(8)14(17)21/h2-5,7,10H,6H2,1H3/p+1
InChIKeySYFCFVSMESNMHD-UHFFFAOYSA-O
XLogP1.47
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl (3R)-3-(1,3-dioxoisoindol-2-yl)butanoate
CID 96582705
(3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-methylpent-1-ene-1-diazonium
CID 7377471
methyl 8-cyano-3-(1,3-dioxoisoindol-2-yl)octanoate
CID 135031372
[4-[1-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]phenyl]methyl-triphenylphosphanium
CID 23315134
methyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate
CID 170747823
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate
CID 101259042
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid
CID 102042590
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate
CID 91667087
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid
CID 604114
methyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methoxy-6-methylhept-2-enoate
CID 67404353
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methoxy-5-oxopent-1-ene-1-diazonium?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methoxy-5-oxopent-1-ene-1-diazonium (CID 3581197) is 3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methoxy-5-oxopent-1-ene-1-diazonium.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methoxy-5-oxopent-1-ene-1-diazonium?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methoxy-5-oxopent-1-ene-1-diazonium is COC(=O)CC(C(O)=C[N+]#N)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methoxy-5-oxopent-1-ene-1-diazonium?
The InChIKey is SYFCFVSMESNMHD-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H11N3O5/c1-22-12(19)6-10(11(18)7-16-15)17-13(20)8-4-2-3-5-9(8)14(17)21/h2-5,7,10H,6H2,1H3/p+1.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methoxy-5-oxopent-1-ene-1-diazonium?
3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methoxy-5-oxopent-1-ene-1-diazonium has a molecular weight of 302.27 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methoxy-5-oxopent-1-ene-1-diazonium is sourced from PubChem (CID 3581197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).