2,2-dimethyl-5-[[(3-oxo-1,2-dihydroindazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione

C14H13N3O5 — CID 168537768

IUPAC2,2-dimethyl-5-[[(3-oxo-1,2-dihydroindazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc3[nH][nH]c(=O)c3c2)C(=O)O1
InChIInChI=1S/C14H13N3O5/c1-14(2)21-12(19)9(13(20)22-14)6-15-7-3-4-10-8(5-7)11(18)17-16-10/h3-6,15H,1-2H3,(H2,16,17,18)
InChIKeyGOIGJQRORDVVPJ-UHFFFAOYSA-N
MW303.27 g/mol
LogP0.99
Rot. Bonds2

About 2,2-dimethyl-5-[[(3-oxo-1,2-dihydroindazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[(3-oxo-1,2-dihydroindazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168537768) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[(3-oxo-1,2-dihydroindazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[(3-oxo-1,2-dihydroindazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168537768
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Name2,2-dimethyl-5-[[(3-oxo-1,2-dihydroindazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc3[nH][nH]c(=O)c3c2)C(=O)O1
InChIInChI=1S/C14H13N3O5/c1-14(2)21-12(19)9(13(20)22-14)6-15-7-3-4-10-8(5-7)11(18)17-16-10/h3-6,15H,1-2H3,(H2,16,17,18)
InChIKeyGOIGJQRORDVVPJ-UHFFFAOYSA-N
XLogP0.99
TPSA113.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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 2,2-dimethyl-5-[[(3-oxo-1,2-dihydroindazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[(3-oxo-1,2-dihydroindazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione (CID 168537768) is 2,2-dimethyl-5-[[(3-oxo-1,2-dihydroindazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[(3-oxo-1,2-dihydroindazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[(3-oxo-1,2-dihydroindazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc3[nH][nH]c(=O)c3c2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[(3-oxo-1,2-dihydroindazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is GOIGJQRORDVVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5/c1-14(2)21-12(19)9(13(20)22-14)6-15-7-3-4-10-8(5-7)11(18)17-16-10/h3-6,15H,1-2H3,(H2,16,17,18).
What are the key properties of 2,2-dimethyl-5-[[(3-oxo-1,2-dihydroindazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[(3-oxo-1,2-dihydroindazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 303.27 g/mol, XLogP of 0.99, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[(3-oxo-1,2-dihydroindazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168537768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).