methyl 4-[[(2-methoxy-2-oxoethylidene)amino]methyl]benzoate

C12H13NO4 — CID 139818839

IUPACmethyl 4-[[(2-methoxy-2-oxoethylidene)amino]methyl]benzoate
SMILESCOC(=O)/C=N/Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H13NO4/c1-16-11(14)8-13-7-9-3-5-10(6-4-9)12(15)17-2/h3-6,8H,7H2,1-2H3/b13-8+
InChIKeyOBCSBXJHJHELKZ-MDWZMJQESA-N
MW235.24 g/mol
LogP1.22
Rot. Bonds4

About methyl 4-[[(2-methoxy-2-oxoethylidene)amino]methyl]benzoate

methyl 4-[[(2-methoxy-2-oxoethylidene)amino]methyl]benzoate (PubChem CID 139818839) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 4-[[(2-methoxy-2-oxoethylidene)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2-methoxy-2-oxoethylidene)amino]methyl]benzoate
PubChem CID139818839
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl 4-[[(2-methoxy-2-oxoethylidene)amino]methyl]benzoate
SMILESCOC(=O)/C=N/Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H13NO4/c1-16-11(14)8-13-7-9-3-5-10(6-4-9)12(15)17-2/h3-6,8H,7H2,1-2H3/b13-8+
InChIKeyOBCSBXJHJHELKZ-MDWZMJQESA-N
XLogP1.22
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2-methoxy-2-oxoethylidene)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(2-methoxy-2-oxoethylidene)amino]methyl]benzoate (CID 139818839) is methyl 4-[[(2-methoxy-2-oxoethylidene)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2-methoxy-2-oxoethylidene)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2-methoxy-2-oxoethylidene)amino]methyl]benzoate is COC(=O)/C=N/Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[(2-methoxy-2-oxoethylidene)amino]methyl]benzoate?
The InChIKey is OBCSBXJHJHELKZ-MDWZMJQESA-N. The full InChI is InChI=1S/C12H13NO4/c1-16-11(14)8-13-7-9-3-5-10(6-4-9)12(15)17-2/h3-6,8H,7H2,1-2H3/b13-8+.
What are the key properties of methyl 4-[[(2-methoxy-2-oxoethylidene)amino]methyl]benzoate?
methyl 4-[[(2-methoxy-2-oxoethylidene)amino]methyl]benzoate has a molecular weight of 235.24 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2-methoxy-2-oxoethylidene)amino]methyl]benzoate is sourced from PubChem (CID 139818839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).