[4-(cyanomethylcarbamoyl)phenyl] acetate

C11H10N2O3 — CID 3359307

IUPAC[4-(cyanomethylcarbamoyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)NCC#N)cc1
InChIInChI=1S/C11H10N2O3/c1-8(14)16-10-4-2-9(3-5-10)11(15)13-7-6-12/h2-5H,7H2,1H3,(H,13,15)
InChIKeyXCTNOWQGKPBPTC-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.87
Rot. Bonds3

About [4-(cyanomethylcarbamoyl)phenyl] acetate

[4-(cyanomethylcarbamoyl)phenyl] acetate (PubChem CID 3359307) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is [4-(cyanomethylcarbamoyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(cyanomethylcarbamoyl)phenyl] acetate
PubChem CID3359307
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name[4-(cyanomethylcarbamoyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)NCC#N)cc1
InChIInChI=1S/C11H10N2O3/c1-8(14)16-10-4-2-9(3-5-10)11(15)13-7-6-12/h2-5H,7H2,1H3,(H,13,15)
InChIKeyXCTNOWQGKPBPTC-UHFFFAOYSA-N
XLogP0.87
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(pentylcarbamoyl)phenyl] acetate
CID 3357255
[4-[(4-methylphenyl)methylcarbamoyl]phenyl] acetate
CID 854746
[4-[(4-chlorophenyl)methylcarbamoyl]phenyl] acetate
CID 4178891
3-[(4-acetyloxybenzoyl)amino]propyl-diethylazanium
CID 7276859
N-[2-[(2-cyanoacetyl)amino]ethyl]-4-methoxybenzamide
CID 108537249
[4-(2-thiocyanatoacetyl)phenyl] acetate
CID 15486551
[4-(cyanoamino)phenyl] acetate
CID 102425642
4-(cyanomethyl)-N-[(4-methoxyphenyl)methyl]benzamide
CID 82178795
[4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate
CID 10324446
[4-(dimethylcarbamoyl)phenyl] acetate
CID 3357388
methyl (2R)-2-[(4-acetyloxybenzoyl)amino]-4-methylpentanoate
CID 1121981
[4-(diethylcarbamoyl)phenyl] acetate
CID 683590

Frequently Asked Questions

What is the IUPAC name of [4-(cyanomethylcarbamoyl)phenyl] acetate?
The IUPAC name of [4-(cyanomethylcarbamoyl)phenyl] acetate (CID 3359307) is [4-(cyanomethylcarbamoyl)phenyl] acetate.
What is the SMILES notation for [4-(cyanomethylcarbamoyl)phenyl] acetate?
The canonical SMILES for [4-(cyanomethylcarbamoyl)phenyl] acetate is CC(=O)Oc1ccc(C(=O)NCC#N)cc1.
What is the InChIKey of [4-(cyanomethylcarbamoyl)phenyl] acetate?
The InChIKey is XCTNOWQGKPBPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-8(14)16-10-4-2-9(3-5-10)11(15)13-7-6-12/h2-5H,7H2,1H3,(H,13,15).
What are the key properties of [4-(cyanomethylcarbamoyl)phenyl] acetate?
[4-(cyanomethylcarbamoyl)phenyl] acetate has a molecular weight of 218.21 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyanomethylcarbamoyl)phenyl] acetate is sourced from PubChem (CID 3359307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).