dimethyl 2-(3-methoxy-2-methylphenyl)iminobutanedioate

C14H17NO5 — CID 91245516

IUPACdimethyl 2-(3-methoxy-2-methylphenyl)iminobutanedioate
SMILESCOC(=O)C/C(=N\c1cccc(OC)c1C)C(=O)OC
InChIInChI=1S/C14H17NO5/c1-9-10(6-5-7-12(9)18-2)15-11(14(17)20-4)8-13(16)19-3/h5-7H,8H2,1-4H3/b15-11+
InChIKeyVODSTSNAPSTIFL-RVDMUPIBSA-N
MW279.29 g/mol
LogP1.81
Rot. Bonds5

About dimethyl 2-(3-methoxy-2-methylphenyl)iminobutanedioate

dimethyl 2-(3-methoxy-2-methylphenyl)iminobutanedioate (PubChem CID 91245516) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is dimethyl 2-(3-methoxy-2-methylphenyl)iminobutanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-methoxy-2-methylphenyl)iminobutanedioate
PubChem CID91245516
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namedimethyl 2-(3-methoxy-2-methylphenyl)iminobutanedioate
SMILESCOC(=O)C/C(=N\c1cccc(OC)c1C)C(=O)OC
InChIInChI=1S/C14H17NO5/c1-9-10(6-5-7-12(9)18-2)15-11(14(17)20-4)8-13(16)19-3/h5-7H,8H2,1-4H3/b15-11+
InChIKeyVODSTSNAPSTIFL-RVDMUPIBSA-N
XLogP1.81
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(2-methoxyphenyl)iminobutanedioate
CID 90950078
dimethyl 2-[5-[(1,4-dimethoxy-1,4-dioxobutan-2-ylidene)amino]naphthalen-1-yl]iminobutanedioate
CID 123804912
dimethyl 2-(2-fluorophenyl)iminobutanedioate
CID 123352869
methyl N-(3-methoxy-2-methylphenyl)iminocarbamate
CID 155907995
dimethyl 2-(2-methoxy-5-nitrophenyl)iminobutanedioate
CID 71391978
ethyl 3-cyclobutyloxy-3-(3-methoxy-2-methylphenyl)iminopropanoate
CID 58530232
dimethyl (E)-3-hydroxy-2-[(2-methoxyphenyl)diazenyl]pent-2-enedioate
CID 135740174
dimethyl 2-(4-propan-2-yloxyphenyl)iminobutanedioate
CID 91290433
methyl 2-(2-methoxyphenyl)iminohept-6-enoate
CID 24864421
dimethyl (2E)-2-(phenylhydrazinylidene)butanedioate
CID 16646134
dimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)imino]butanedioate
CID 90777870
2-(3-methoxy-2-methylphenyl)acetamide
CID 141044512

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-methoxy-2-methylphenyl)iminobutanedioate?
The IUPAC name of dimethyl 2-(3-methoxy-2-methylphenyl)iminobutanedioate (CID 91245516) is dimethyl 2-(3-methoxy-2-methylphenyl)iminobutanedioate.
What is the SMILES notation for dimethyl 2-(3-methoxy-2-methylphenyl)iminobutanedioate?
The canonical SMILES for dimethyl 2-(3-methoxy-2-methylphenyl)iminobutanedioate is COC(=O)C/C(=N\c1cccc(OC)c1C)C(=O)OC.
What is the InChIKey of dimethyl 2-(3-methoxy-2-methylphenyl)iminobutanedioate?
The InChIKey is VODSTSNAPSTIFL-RVDMUPIBSA-N. The full InChI is InChI=1S/C14H17NO5/c1-9-10(6-5-7-12(9)18-2)15-11(14(17)20-4)8-13(16)19-3/h5-7H,8H2,1-4H3/b15-11+.
What are the key properties of dimethyl 2-(3-methoxy-2-methylphenyl)iminobutanedioate?
dimethyl 2-(3-methoxy-2-methylphenyl)iminobutanedioate has a molecular weight of 279.29 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-methoxy-2-methylphenyl)iminobutanedioate is sourced from PubChem (CID 91245516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).