methyl 2-[4-[(2-cyanoacetyl)amino]phenyl]acetate

C12H12N2O3 — CID 83290938

IUPACmethyl 2-[4-[(2-cyanoacetyl)amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=O)CC#N)cc1
InChIInChI=1S/C12H12N2O3/c1-17-12(16)8-9-2-4-10(5-3-9)14-11(15)6-7-13/h2-5H,6,8H2,1H3,(H,14,15)
InChIKeyARLZDLAGRQHITO-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.25
Rot. Bonds4

About methyl 2-[4-[(2-cyanoacetyl)amino]phenyl]acetate

methyl 2-[4-[(2-cyanoacetyl)amino]phenyl]acetate (PubChem CID 83290938) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is methyl 2-[4-[(2-cyanoacetyl)amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-cyanoacetyl)amino]phenyl]acetate
PubChem CID83290938
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Namemethyl 2-[4-[(2-cyanoacetyl)amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=O)CC#N)cc1
InChIInChI=1S/C12H12N2O3/c1-17-12(16)8-9-2-4-10(5-3-9)14-11(15)6-7-13/h2-5H,6,8H2,1H3,(H,14,15)
InChIKeyARLZDLAGRQHITO-UHFFFAOYSA-N
XLogP1.25
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
methyl 2-[4-(cyanomethylamino)phenyl]acetate
CID 121256144
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
methyl 2-[4-[(4-cyanobenzoyl)amino]phenyl]acetate
CID 36829844
2-cyano-N-[4-(2-phenylethyl)phenyl]acetamide;ethane
CID 145019649
2-cyano-N-[4-[[[2-(4-ethoxyphenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108923197
methyl 2-[4-(prop-2-ynoylamino)phenyl]acetate
CID 126853006
2-cyano-N-[4-(diethylaminomethyl)phenyl]acetamide
CID 168520957
2-cyano-N-[4-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]acetamide
CID 108922586
4-[(2-cyanoacetyl)amino]benzoic acid
CID 857628
2-(4-methoxyphenyl)-N-(4-methylphenyl)acetamide;methyl 2-(4-methoxyphenyl)acetate
CID 161099806
4-[(2-cyanoacetyl)amino]-N-methylbenzamide
CID 168524250

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-cyanoacetyl)amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(2-cyanoacetyl)amino]phenyl]acetate (CID 83290938) is methyl 2-[4-[(2-cyanoacetyl)amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(2-cyanoacetyl)amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(2-cyanoacetyl)amino]phenyl]acetate is COC(=O)Cc1ccc(NC(=O)CC#N)cc1.
What is the InChIKey of methyl 2-[4-[(2-cyanoacetyl)amino]phenyl]acetate?
The InChIKey is ARLZDLAGRQHITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-17-12(16)8-9-2-4-10(5-3-9)14-11(15)6-7-13/h2-5H,6,8H2,1H3,(H,14,15).
What are the key properties of methyl 2-[4-[(2-cyanoacetyl)amino]phenyl]acetate?
methyl 2-[4-[(2-cyanoacetyl)amino]phenyl]acetate has a molecular weight of 232.24 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-cyanoacetyl)amino]phenyl]acetate is sourced from PubChem (CID 83290938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).