4-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-2-pentan-3-ylisoindole-1,3-dione

C18H21N3O4 — CID 143507947

IUPAC4-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-2-pentan-3-ylisoindole-1,3-dione
SMILESCCC(CC)N1C(=O)c2cccc(/N=N/C(C(C)=O)=C(/C)O)c2C1=O
InChIInChI=1S/C18H21N3O4/c1-5-12(6-2)21-17(24)13-8-7-9-14(15(13)18(21)25)19-20-16(10(3)22)11(4)23/h7-9,12,22H,5-6H2,1-4H3/b16-10-,20-19+
InChIKeyVIXKHKMHSFPOSW-ZDWRFWLISA-N
MW343.38 g/mol
LogP3.93
Rot. Bonds6

About 4-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-2-pentan-3-ylisoindole-1,3-dione

4-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-2-pentan-3-ylisoindole-1,3-dione (PubChem CID 143507947) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-2-pentan-3-ylisoindole-1,3-dione.

Molecular Properties

Compound Name4-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-2-pentan-3-ylisoindole-1,3-dione
PubChem CID143507947
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name4-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-2-pentan-3-ylisoindole-1,3-dione
SMILESCCC(CC)N1C(=O)c2cccc(/N=N/C(C(C)=O)=C(/C)O)c2C1=O
InChIInChI=1S/C18H21N3O4/c1-5-12(6-2)21-17(24)13-8-7-9-14(15(13)18(21)25)19-20-16(10(3)22)11(4)23/h7-9,12,22H,5-6H2,1-4H3/b16-10-,20-19+
InChIKeyVIXKHKMHSFPOSW-ZDWRFWLISA-N
XLogP3.93
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-2-pentan-3-ylisoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

4-[(1-hydroxy-3-oxo-1,4-diphenylbut-1-en-2-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione
CID 154556530
4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione;nickel(2+)
CID 159066696
tert-butyl 2-cyano-2-[(1,3-dioxo-2-pentan-3-ylisoindol-4-yl)diazenyl]acetate
CID 91612512
4-[(3-methoxy-5-oxo-4-tricyclo[5.2.2.02,6]undeca-3,8-dienyl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione
CID 143507778
2-[[2-(1-methoxybutan-2-yl)-1,3-dioxoisoindol-4-yl]diazenyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
CID 59482186
4-amino-2-pentan-3-ylisoindole-1,3-dione;4-[(3-hydroxy-5-oxo-4-tricyclo[5.2.2.02,6]undeca-3,8-dienyl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione;5-hydroxytricyclo[5.2.2.02,6]undeca-4,8-dien-3-one
CID 159732514
2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione
CID 7472002
2-(1-methoxybutan-2-yl)-4-(methylamino)isoindole-1,3-dione
CID 143507804
3-[(2-benzhydryl-1,3-dioxoisoindol-4-yl)diazenyl]-2-hydroxy-6-oxo-1H-pyridine-4-carbaldehyde;ethane;methoxyethane
CID 143746300
3-[(2,6-dimethylphenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 136738719
[(2R)-2-(1,3-dioxoisoindol-2-yl)butyl] trifluoromethanesulfonate
CID 10020821
2-(1-aminopentan-3-yl)benzo[de]isoquinoline-1,3-dione
CID 62651428

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-2-pentan-3-ylisoindole-1,3-dione?
The IUPAC name of 4-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-2-pentan-3-ylisoindole-1,3-dione (CID 143507947) is 4-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-2-pentan-3-ylisoindole-1,3-dione.
What is the SMILES notation for 4-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-2-pentan-3-ylisoindole-1,3-dione?
The canonical SMILES for 4-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-2-pentan-3-ylisoindole-1,3-dione is CCC(CC)N1C(=O)c2cccc(/N=N/C(C(C)=O)=C(/C)O)c2C1=O.
What is the InChIKey of 4-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-2-pentan-3-ylisoindole-1,3-dione?
The InChIKey is VIXKHKMHSFPOSW-ZDWRFWLISA-N. The full InChI is InChI=1S/C18H21N3O4/c1-5-12(6-2)21-17(24)13-8-7-9-14(15(13)18(21)25)19-20-16(10(3)22)11(4)23/h7-9,12,22H,5-6H2,1-4H3/b16-10-,20-19+.
What are the key properties of 4-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-2-pentan-3-ylisoindole-1,3-dione?
4-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-2-pentan-3-ylisoindole-1,3-dione has a molecular weight of 343.38 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-2-pentan-3-ylisoindole-1,3-dione is sourced from PubChem (CID 143507947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).