4-[[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]methyl]benzoate

C15H14NO6- — CID 6946883

IUPAC4-[[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]methyl]benzoate
SMILESCC1(C)OC(=O)C(/C=N/Cc2ccc(C(=O)[O-])cc2)C(=O)O1
InChIInChI=1S/C15H15NO6/c1-15(2)21-13(19)11(14(20)22-15)8-16-7-9-3-5-10(6-4-9)12(17)18/h3-6,8,11H,7H2,1-2H3,(H,17,18)/p-1/b16-8+
InChIKeyZJNYFTAKVPCTGS-LZYBPNLTSA-M
MW304.28 g/mol
LogP0.07
Rot. Bonds4

About 4-[[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]methyl]benzoate

4-[[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]methyl]benzoate (PubChem CID 6946883) has the molecular formula C15H14NO6- and a molecular weight of 304.28 g/mol. Its IUPAC name is 4-[[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]methyl]benzoate.

Molecular Properties

Compound Name4-[[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]methyl]benzoate
PubChem CID6946883
Molecular FormulaC15H14NO6-
Molecular Weight304.28 g/mol
Exact Mass304.08
IUPAC Name4-[[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]methyl]benzoate
SMILESCC1(C)OC(=O)C(/C=N/Cc2ccc(C(=O)[O-])cc2)C(=O)O1
InChIInChI=1S/C15H15NO6/c1-15(2)21-13(19)11(14(20)22-15)8-16-7-9-3-5-10(6-4-9)12(17)18/h3-6,8,11H,7H2,1-2H3,(H,17,18)/p-1/b16-8+
InChIKeyZJNYFTAKVPCTGS-LZYBPNLTSA-M
XLogP0.07
TPSA105.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]methyl]benzoate?
The IUPAC name of 4-[[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]methyl]benzoate (CID 6946883) is 4-[[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]methyl]benzoate.
What is the SMILES notation for 4-[[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]methyl]benzoate?
The canonical SMILES for 4-[[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]methyl]benzoate is CC1(C)OC(=O)C(/C=N/Cc2ccc(C(=O)[O-])cc2)C(=O)O1.
What is the InChIKey of 4-[[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]methyl]benzoate?
The InChIKey is ZJNYFTAKVPCTGS-LZYBPNLTSA-M. The full InChI is InChI=1S/C15H15NO6/c1-15(2)21-13(19)11(14(20)22-15)8-16-7-9-3-5-10(6-4-9)12(17)18/h3-6,8,11H,7H2,1-2H3,(H,17,18)/p-1/b16-8+.
What are the key properties of 4-[[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]methyl]benzoate?
4-[[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]methyl]benzoate has a molecular weight of 304.28 g/mol, XLogP of 0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]methyl]benzoate is sourced from PubChem (CID 6946883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).