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

C16H17NO7 — CID 91226847

IUPACmethyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-2-methoxybenzoate
SMILESCOC(=O)c1cc(/N=C/C2C(=O)OC(C)(C)OC2=O)ccc1OC
InChIInChI=1S/C16H17NO7/c1-16(2)23-14(19)11(15(20)24-16)8-17-9-5-6-12(21-3)10(7-9)13(18)22-4/h5-8,11H,1-4H3/b17-8+
InChIKeyQPKVVIIQPKPPOZ-CAOOACKPSA-N
MW335.31 g/mol
LogP1.64
Rot. Bonds4

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

methyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-2-methoxybenzoate (PubChem CID 91226847) has the molecular formula C16H17NO7 and a molecular weight of 335.31 g/mol. Its IUPAC name is methyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-2-methoxybenzoate
PubChem CID91226847
Molecular FormulaC16H17NO7
Molecular Weight335.31 g/mol
Exact Mass335.10
IUPAC Namemethyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-2-methoxybenzoate
SMILESCOC(=O)c1cc(/N=C/C2C(=O)OC(C)(C)OC2=O)ccc1OC
InChIInChI=1S/C16H17NO7/c1-16(2)23-14(19)11(15(20)24-16)8-17-9-5-6-12(21-3)10(7-9)13(18)22-4/h5-8,11H,1-4H3/b17-8+
InChIKeyQPKVVIIQPKPPOZ-CAOOACKPSA-N
XLogP1.64
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-2-methoxybenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-2-methoxybenzoate?
The IUPAC name of methyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-2-methoxybenzoate (CID 91226847) is methyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-2-methoxybenzoate is COC(=O)c1cc(/N=C/C2C(=O)OC(C)(C)OC2=O)ccc1OC.
What is the InChIKey of methyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-2-methoxybenzoate?
The InChIKey is QPKVVIIQPKPPOZ-CAOOACKPSA-N. The full InChI is InChI=1S/C16H17NO7/c1-16(2)23-14(19)11(15(20)24-16)8-17-9-5-6-12(21-3)10(7-9)13(18)22-4/h5-8,11H,1-4H3/b17-8+.
What are the key properties of methyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-2-methoxybenzoate?
methyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-2-methoxybenzoate has a molecular weight of 335.31 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-2-methoxybenzoate is sourced from PubChem (CID 91226847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).