2,2-dimethyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione

C14H12N4O4 — CID 168598288

IUPAC2,2-dimethyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(-c3nn[nH]n3)cc2)C(=O)O1
InChIInChI=1S/C14H12N4O4/c1-14(2)21-12(19)10(13(20)22-14)7-8-3-5-9(6-4-8)11-15-17-18-16-11/h3-7H,1-2H3,(H,15,16,17,18)
InChIKeyJXWPHGUTPXSVJS-UHFFFAOYSA-N
MW300.27 g/mol
LogP1.09
Rot. Bonds2

About 2,2-dimethyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168598288) has the molecular formula C14H12N4O4 and a molecular weight of 300.27 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168598288
Molecular FormulaC14H12N4O4
Molecular Weight300.27 g/mol
Exact Mass300.09
IUPAC Name2,2-dimethyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(-c3nn[nH]n3)cc2)C(=O)O1
InChIInChI=1S/C14H12N4O4/c1-14(2)21-12(19)10(13(20)22-14)7-8-3-5-9(6-4-8)11-15-17-18-16-11/h3-7H,1-2H3,(H,15,16,17,18)
InChIKeyJXWPHGUTPXSVJS-UHFFFAOYSA-N
XLogP1.09
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione (CID 168598288) is 2,2-dimethyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2ccc(-c3nn[nH]n3)cc2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is JXWPHGUTPXSVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4/c1-14(2)21-12(19)10(13(20)22-14)7-8-3-5-9(6-4-8)11-15-17-18-16-11/h3-7H,1-2H3,(H,15,16,17,18).
What are the key properties of 2,2-dimethyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 300.27 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).