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

C14H13N5O4 — CID 168537702

IUPAC2,2-dimethyl-5-[[3-(tetrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cccc(-n3cnnn3)c2)C(=O)O1
InChIInChI=1S/C14H13N5O4/c1-14(2)22-12(20)11(13(21)23-14)7-15-9-4-3-5-10(6-9)19-8-16-17-18-19/h3-8,15H,1-2H3
InChIKeyWESZLLYEHDLWJC-UHFFFAOYSA-N
MW315.29 g/mol
LogP0.79
Rot. Bonds3

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

2,2-dimethyl-5-[[3-(tetrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168537702) has the molecular formula C14H13N5O4 and a molecular weight of 315.29 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[3-(tetrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[3-(tetrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168537702
Molecular FormulaC14H13N5O4
Molecular Weight315.29 g/mol
Exact Mass315.10
IUPAC Name2,2-dimethyl-5-[[3-(tetrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cccc(-n3cnnn3)c2)C(=O)O1
InChIInChI=1S/C14H13N5O4/c1-14(2)22-12(20)11(13(21)23-14)7-15-9-4-3-5-10(6-9)19-8-16-17-18-19/h3-8,15H,1-2H3
InChIKeyWESZLLYEHDLWJC-UHFFFAOYSA-N
XLogP0.79
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze 2,2-dimethyl-5-[[3-(tetrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[3-methoxy-5-(tetrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537750
2,2-dimethyl-5-[(3-pyrrolidin-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168539051
2,2-dimethyl-5-[[3-(2-oxoimidazolidin-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168539171
2,2-dimethyl-5-[[4-(triazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168536951
N-[(3-methyloxetan-3-yl)methyl]-3-(tetrazol-1-yl)aniline
CID 107234994
2,2-dimethyl-5-[[4-(2-methyltetrazol-5-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168538019
(3S)-3-methyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide
CID 7710891
5-[[3-(3,4-dichlorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538500
(3R)-3,6-dimethyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide
CID 7710918
N-(4-methylpentan-2-yl)-3-(tetrazol-1-yl)aniline
CID 43683982
(2R)-2-amino-N-[3-(tetrazol-1-yl)phenyl]propanamide
CID 54991235
2-ethyl-N-[3-(tetrazol-1-yl)phenyl]butanamide
CID 47097708

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[3-(tetrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[3-(tetrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione (CID 168537702) is 2,2-dimethyl-5-[[3-(tetrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[3-(tetrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[3-(tetrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2cccc(-n3cnnn3)c2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[3-(tetrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is WESZLLYEHDLWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O4/c1-14(2)22-12(20)11(13(21)23-14)7-15-9-4-3-5-10(6-9)19-8-16-17-18-19/h3-8,15H,1-2H3.
What are the key properties of 2,2-dimethyl-5-[[3-(tetrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[3-(tetrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 315.29 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[3-(tetrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168537702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).