methyl 2-[4-(cyanomethylamino)phenyl]acetate

C11H12N2O2 — CID 121256144

IUPACmethyl 2-[4-(cyanomethylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(NCC#N)cc1
InChIInChI=1S/C11H12N2O2/c1-15-11(14)8-9-2-4-10(5-3-9)13-7-6-12/h2-5,13H,7-8H2,1H3
InChIKeyOMWLPSWPKJDBLN-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.34
Rot. Bonds4

About methyl 2-[4-(cyanomethylamino)phenyl]acetate

methyl 2-[4-(cyanomethylamino)phenyl]acetate (PubChem CID 121256144) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is methyl 2-[4-(cyanomethylamino)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(cyanomethylamino)phenyl]acetate
PubChem CID121256144
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Namemethyl 2-[4-(cyanomethylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(NCC#N)cc1
InChIInChI=1S/C11H12N2O2/c1-15-11(14)8-9-2-4-10(5-3-9)13-7-6-12/h2-5,13H,7-8H2,1H3
InChIKeyOMWLPSWPKJDBLN-UHFFFAOYSA-N
XLogP1.34
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[(2-cyanoacetyl)amino]phenyl]acetate
CID 83290938
methyl 2-[4-(methylaminomethyl)phenyl]acetate
CID 23594251
2-[4-(cyanomethylamino)phenyl]acetonitrile
CID 60720877
methyl 2-[4-(prop-2-ynoylamino)phenyl]acetate
CID 126853006
methyl 2-[4-[(4-cyanobenzoyl)amino]phenyl]acetate
CID 36829844
methyl 2-[4-(4-methoxyanilino)phenyl]acetate
CID 82535736
cyanomethyl 2-(4-acetamidophenyl)acetate
CID 8608142
methyl 2-(4-aminophenyl)acetate;hydrochloride
CID 12918864
sodium 4-(2-methoxy-2-oxoethyl)phenolate
CID 70152543
carbon dioxide;methyl 2-phenylacetate
CID 159198536
methyl 6-[4-(cyanomethyl)anilino]hexanoate
CID 82538913
methyl 2-[4-(prop-2-enoylamino)phenyl]acetate
CID 14209754

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(cyanomethylamino)phenyl]acetate?
The IUPAC name of methyl 2-[4-(cyanomethylamino)phenyl]acetate (CID 121256144) is methyl 2-[4-(cyanomethylamino)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(cyanomethylamino)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(cyanomethylamino)phenyl]acetate is COC(=O)Cc1ccc(NCC#N)cc1.
What is the InChIKey of methyl 2-[4-(cyanomethylamino)phenyl]acetate?
The InChIKey is OMWLPSWPKJDBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-15-11(14)8-9-2-4-10(5-3-9)13-7-6-12/h2-5,13H,7-8H2,1H3.
What are the key properties of methyl 2-[4-(cyanomethylamino)phenyl]acetate?
methyl 2-[4-(cyanomethylamino)phenyl]acetate has a molecular weight of 204.23 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(cyanomethylamino)phenyl]acetate is sourced from PubChem (CID 121256144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).