5-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C15H13N3O5 — CID 4226240

IUPAC5-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C/N=N/c2c(O)[nH]c3ccccc23)C(=O)O1
InChIInChI=1S/C15H13N3O5/c1-15(2)22-13(20)9(14(21)23-15)7-16-18-11-8-5-3-4-6-10(8)17-12(11)19/h3-7,17,19H,1-2H3/b18-16+
InChIKeyVJAIWKQSXMNSNR-FBMGVBCBSA-N
MW315.28 g/mol
LogP2.68
Rot. Bonds2

About 5-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 4226240) has the molecular formula C15H13N3O5 and a molecular weight of 315.28 g/mol. Its IUPAC name is 5-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID4226240
Molecular FormulaC15H13N3O5
Molecular Weight315.28 g/mol
Exact Mass315.09
IUPAC Name5-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C/N=N/c2c(O)[nH]c3ccccc23)C(=O)O1
InChIInChI=1S/C15H13N3O5/c1-15(2)22-13(20)9(14(21)23-15)7-16-18-11-8-5-3-4-6-10(8)17-12(11)19/h3-7,17,19H,1-2H3/b18-16+
InChIKeyVJAIWKQSXMNSNR-FBMGVBCBSA-N
XLogP2.68
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 4226240) is 5-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=C/N=N/c2c(O)[nH]c3ccccc23)C(=O)O1.
What is the InChIKey of 5-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is VJAIWKQSXMNSNR-FBMGVBCBSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-15(2)22-13(20)9(14(21)23-15)7-16-18-11-8-5-3-4-6-10(8)17-12(11)19/h3-7,17,19H,1-2H3/b18-16+.
What are the key properties of 5-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 315.28 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 4226240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).