2,2-dimethyl-5-[(2-pyrrol-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione

C17H16N2O4 — CID 168536968

IUPAC2,2-dimethyl-5-[(2-pyrrol-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccccc2-n2cccc2)C(=O)O1
InChIInChI=1S/C17H16N2O4/c1-17(2)22-15(20)12(16(21)23-17)11-18-13-7-3-4-8-14(13)19-9-5-6-10-19/h3-11,18H,1-2H3
InChIKeyRHEXSEULEMDLBI-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.61
Rot. Bonds3

About 2,2-dimethyl-5-[(2-pyrrol-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[(2-pyrrol-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168536968) has the molecular formula C17H16N2O4 and a molecular weight of 312.32 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(2-pyrrol-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(2-pyrrol-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione
PubChem CID168536968
Molecular FormulaC17H16N2O4
Molecular Weight312.32 g/mol
Exact Mass312.11
IUPAC Name2,2-dimethyl-5-[(2-pyrrol-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccccc2-n2cccc2)C(=O)O1
InChIInChI=1S/C17H16N2O4/c1-17(2)22-15(20)12(16(21)23-17)11-18-13-7-3-4-8-14(13)19-9-5-6-10-19/h3-11,18H,1-2H3
InChIKeyRHEXSEULEMDLBI-UHFFFAOYSA-N
XLogP2.61
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
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-[(2-pyrrol-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(2-pyrrol-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione (CID 168536968) is 2,2-dimethyl-5-[(2-pyrrol-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(2-pyrrol-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(2-pyrrol-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccccc2-n2cccc2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[(2-pyrrol-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is RHEXSEULEMDLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-17(2)22-15(20)12(16(21)23-17)11-18-13-7-3-4-8-14(13)19-9-5-6-10-19/h3-11,18H,1-2H3.
What are the key properties of 2,2-dimethyl-5-[(2-pyrrol-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(2-pyrrol-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 312.32 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(2-pyrrol-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168536968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).