methyl 3-(acetyliminomethyl)-5-(methylcarbamoyl)benzoate

C13H14N2O4 — CID 54224543

IUPACmethyl 3-(acetyliminomethyl)-5-(methylcarbamoyl)benzoate
SMILESCNC(=O)c1cc(/C=N/C(C)=O)cc(C(=O)OC)c1
InChIInChI=1S/C13H14N2O4/c1-8(16)15-7-9-4-10(12(17)14-2)6-11(5-9)13(18)19-3/h4-7H,1-3H3,(H,14,17)/b15-7+
InChIKeyQEXXHGAKPZEDMX-VIZOYTHASA-N
MW262.26 g/mol
LogP0.80
Rot. Bonds3

About methyl 3-(acetyliminomethyl)-5-(methylcarbamoyl)benzoate

methyl 3-(acetyliminomethyl)-5-(methylcarbamoyl)benzoate (PubChem CID 54224543) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is methyl 3-(acetyliminomethyl)-5-(methylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(acetyliminomethyl)-5-(methylcarbamoyl)benzoate
PubChem CID54224543
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Namemethyl 3-(acetyliminomethyl)-5-(methylcarbamoyl)benzoate
SMILESCNC(=O)c1cc(/C=N/C(C)=O)cc(C(=O)OC)c1
InChIInChI=1S/C13H14N2O4/c1-8(16)15-7-9-4-10(12(17)14-2)6-11(5-9)13(18)19-3/h4-7H,1-3H3,(H,14,17)/b15-7+
InChIKeyQEXXHGAKPZEDMX-VIZOYTHASA-N
XLogP0.80
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-isocyanato-5-(methylcarbamoyl)benzoate
CID 54074344
1-N,3-N,5-N-trimethylbenzene-1,3,5-tricarboxamide
CID 22943140
dimethyl 5-formylbenzene-1,3-dicarboxylate
CID 15183982
1-N,4-N-dimethylbenzene-1,4-dicarboxamide;dimethyl benzene-1,4-dicarboxylate
CID 158994697
methyl 3-amino-5-[(E)-hydroxyiminomethyl]benzoate
CID 10726461
3,5-diacetyl-N-methylbenzamide;ethane
CID 142854666
methyl 3-(2,2-dimethylpropylcarbamoyl)-5-formylbenzoate
CID 145404652
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
CID 70265363
CID 70265363
N,4-dimethylbenzamide;ethane;methyl 4-methylbenzoate
CID 143418770
methyl 3-formyl-5-methylbenzoate
CID 58369548
methyl (E)-3-[3-methoxy-5-(methylcarbamoyl)phenyl]prop-2-enoate
CID 68843645

Frequently Asked Questions

What is the IUPAC name of methyl 3-(acetyliminomethyl)-5-(methylcarbamoyl)benzoate?
The IUPAC name of methyl 3-(acetyliminomethyl)-5-(methylcarbamoyl)benzoate (CID 54224543) is methyl 3-(acetyliminomethyl)-5-(methylcarbamoyl)benzoate.
What is the SMILES notation for methyl 3-(acetyliminomethyl)-5-(methylcarbamoyl)benzoate?
The canonical SMILES for methyl 3-(acetyliminomethyl)-5-(methylcarbamoyl)benzoate is CNC(=O)c1cc(/C=N/C(C)=O)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(acetyliminomethyl)-5-(methylcarbamoyl)benzoate?
The InChIKey is QEXXHGAKPZEDMX-VIZOYTHASA-N. The full InChI is InChI=1S/C13H14N2O4/c1-8(16)15-7-9-4-10(12(17)14-2)6-11(5-9)13(18)19-3/h4-7H,1-3H3,(H,14,17)/b15-7+.
What are the key properties of methyl 3-(acetyliminomethyl)-5-(methylcarbamoyl)benzoate?
methyl 3-(acetyliminomethyl)-5-(methylcarbamoyl)benzoate has a molecular weight of 262.26 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(acetyliminomethyl)-5-(methylcarbamoyl)benzoate is sourced from PubChem (CID 54224543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).