(3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-methylpent-1-ene-1-diazonium

C14H14N3O3+ — CID 7377471

IUPAC(3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-methylpent-1-ene-1-diazonium
SMILESCC(C)[C@@H](C(O)=C[N+]#N)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13N3O3/c1-8(2)12(11(18)7-16-15)17-13(19)9-5-3-4-6-10(9)14(17)20/h3-8,12H,1-2H3/p+1/t12-/m0/s1
InChIKeyWDJBRBCUWNGFRG-LBPRGKRZSA-O
MW272.28 g/mol
LogP2.56
Rot. Bonds3

About (3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-methylpent-1-ene-1-diazonium

(3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-methylpent-1-ene-1-diazonium (PubChem CID 7377471) has the molecular formula C14H14N3O3+ and a molecular weight of 272.28 g/mol. Its IUPAC name is (3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-methylpent-1-ene-1-diazonium.

Molecular Properties

Compound Name(3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-methylpent-1-ene-1-diazonium
PubChem CID7377471
Molecular FormulaC14H14N3O3+
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Name(3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-methylpent-1-ene-1-diazonium
SMILESCC(C)[C@@H](C(O)=C[N+]#N)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13N3O3/c1-8(2)12(11(18)7-16-15)17-13(19)9-5-3-4-6-10(9)14(17)20/h3-8,12H,1-2H3/p+1/t12-/m0/s1
InChIKeyWDJBRBCUWNGFRG-LBPRGKRZSA-O
XLogP2.56
TPSA85.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione
CID 70891240
3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methoxy-5-oxopent-1-ene-1-diazonium
CID 3581197
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 15513937
sodium 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 19205516
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 774771
2-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 3365703
2-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 4216596
2-[(2R,4R)-4-(1,3-dioxoisoindol-2-yl)pentan-2-yl]isoindole-1,3-dione
CID 100990759
2-[3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-1-oxobutan-2-yl]isoindole-1,3-dione
CID 78769156
(4-phenylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748086
2-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride
CID 119375549
2-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]isoindole-1,3-dione
CID 112771880

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-methylpent-1-ene-1-diazonium?
The IUPAC name of (3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-methylpent-1-ene-1-diazonium (CID 7377471) is (3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-methylpent-1-ene-1-diazonium.
What is the SMILES notation for (3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-methylpent-1-ene-1-diazonium?
The canonical SMILES for (3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-methylpent-1-ene-1-diazonium is CC(C)[C@@H](C(O)=C[N+]#N)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-methylpent-1-ene-1-diazonium?
The InChIKey is WDJBRBCUWNGFRG-LBPRGKRZSA-O. The full InChI is InChI=1S/C14H13N3O3/c1-8(2)12(11(18)7-16-15)17-13(19)9-5-3-4-6-10(9)14(17)20/h3-8,12H,1-2H3/p+1/t12-/m0/s1.
What are the key properties of (3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-methylpent-1-ene-1-diazonium?
(3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-methylpent-1-ene-1-diazonium has a molecular weight of 272.28 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-methylpent-1-ene-1-diazonium is sourced from PubChem (CID 7377471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).