5-[(2-chloro-6-methoxy-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C13H13ClN2O5 — CID 91445949

IUPAC5-[(2-chloro-6-methoxy-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc(/N=C/C2C(=O)OC(C)(C)OC2=O)c(Cl)n1
InChIInChI=1S/C13H13ClN2O5/c1-13(2)20-11(17)7(12(18)21-13)6-15-8-4-5-9(19-3)16-10(8)14/h4-7H,1-3H3/b15-6+
InChIKeyCZMOFVBRSFMVFQ-GIDUJCDVSA-N
MW312.71 g/mol
LogP1.90
Rot. Bonds3

About 5-[(2-chloro-6-methoxy-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(2-chloro-6-methoxy-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 91445949) has the molecular formula C13H13ClN2O5 and a molecular weight of 312.71 g/mol. Its IUPAC name is 5-[(2-chloro-6-methoxy-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2-chloro-6-methoxy-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID91445949
Molecular FormulaC13H13ClN2O5
Molecular Weight312.71 g/mol
Exact Mass312.05
IUPAC Name5-[(2-chloro-6-methoxy-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc(/N=C/C2C(=O)OC(C)(C)OC2=O)c(Cl)n1
InChIInChI=1S/C13H13ClN2O5/c1-13(2)20-11(17)7(12(18)21-13)6-15-8-4-5-9(19-3)16-10(8)14/h4-7H,1-3H3/b15-6+
InChIKeyCZMOFVBRSFMVFQ-GIDUJCDVSA-N
XLogP1.90
TPSA87.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 5-[(2-chloro-6-methoxy-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2-chloro-6-methoxy-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 91445949) is 5-[(2-chloro-6-methoxy-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2-chloro-6-methoxy-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2-chloro-6-methoxy-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1ccc(/N=C/C2C(=O)OC(C)(C)OC2=O)c(Cl)n1.
What is the InChIKey of 5-[(2-chloro-6-methoxy-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is CZMOFVBRSFMVFQ-GIDUJCDVSA-N. The full InChI is InChI=1S/C13H13ClN2O5/c1-13(2)20-11(17)7(12(18)21-13)6-15-8-4-5-9(19-3)16-10(8)14/h4-7H,1-3H3/b15-6+.
What are the key properties of 5-[(2-chloro-6-methoxy-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(2-chloro-6-methoxy-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 312.71 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-methoxy-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 91445949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).