methyl 4-(cyanomethylcarbamoylamino)benzoate

C11H11N3O3 — CID 108864803

IUPACmethyl 4-(cyanomethylcarbamoylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)NCC#N)cc1
InChIInChI=1S/C11H11N3O3/c1-17-10(15)8-2-4-9(5-3-8)14-11(16)13-7-6-12/h2-5H,7H2,1H3,(H2,13,14,16)
InChIKeyMVUUXPZSIZHDDQ-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.12
Rot. Bonds3

About methyl 4-(cyanomethylcarbamoylamino)benzoate

methyl 4-(cyanomethylcarbamoylamino)benzoate (PubChem CID 108864803) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is methyl 4-(cyanomethylcarbamoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(cyanomethylcarbamoylamino)benzoate
PubChem CID108864803
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Namemethyl 4-(cyanomethylcarbamoylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)NCC#N)cc1
InChIInChI=1S/C11H11N3O3/c1-17-10(15)8-2-4-9(5-3-8)14-11(16)13-7-6-12/h2-5H,7H2,1H3,(H2,13,14,16)
InChIKeyMVUUXPZSIZHDDQ-UHFFFAOYSA-N
XLogP1.12
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]carbamoylamino]benzoate
CID 166872286
methyl 4-(2,2,2-trifluoroethylcarbamoylamino)benzoate
CID 115584006
methyl 4-(3-cyanopropanoylamino)benzoate
CID 94261035
1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61314990
methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate
CID 108899109
methyl 4-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoate
CID 127584836
methyl 4-[(2-bromophenyl)methylcarbamoylamino]benzoate
CID 108897938
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808357
methyl 4-[[(4-methoxyphenyl)carbamoylamino]methyl]benzoate
CID 34667949
ethyl 4-[[2-(cyanomethylamino)-2-oxoacetyl]amino]benzoate
CID 43469171
methyl 4-[2-(2-methylphenyl)ethylcarbamoylamino]benzoate
CID 108899743
methyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 2402760

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyanomethylcarbamoylamino)benzoate?
The IUPAC name of methyl 4-(cyanomethylcarbamoylamino)benzoate (CID 108864803) is methyl 4-(cyanomethylcarbamoylamino)benzoate.
What is the SMILES notation for methyl 4-(cyanomethylcarbamoylamino)benzoate?
The canonical SMILES for methyl 4-(cyanomethylcarbamoylamino)benzoate is COC(=O)c1ccc(NC(=O)NCC#N)cc1.
What is the InChIKey of methyl 4-(cyanomethylcarbamoylamino)benzoate?
The InChIKey is MVUUXPZSIZHDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-17-10(15)8-2-4-9(5-3-8)14-11(16)13-7-6-12/h2-5H,7H2,1H3,(H2,13,14,16).
What are the key properties of methyl 4-(cyanomethylcarbamoylamino)benzoate?
methyl 4-(cyanomethylcarbamoylamino)benzoate has a molecular weight of 233.23 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyanomethylcarbamoylamino)benzoate is sourced from PubChem (CID 108864803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).