(4-acetamido-5-cyano-2-methylphenyl)methyl acetate

C13H14N2O3 — CID 57354043

IUPAC(4-acetamido-5-cyano-2-methylphenyl)methyl acetate
SMILESCC(=O)Nc1cc(C)c(COC(C)=O)cc1C#N
InChIInChI=1S/C13H14N2O3/c1-8-4-13(15-9(2)16)11(6-14)5-12(8)7-18-10(3)17/h4-5H,7H2,1-3H3,(H,15,16)
InChIKeyKTORXMMDBXLZHF-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.89
Rot. Bonds3

About (4-acetamido-5-cyano-2-methylphenyl)methyl acetate

(4-acetamido-5-cyano-2-methylphenyl)methyl acetate (PubChem CID 57354043) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is (4-acetamido-5-cyano-2-methylphenyl)methyl acetate.

Molecular Properties

Compound Name(4-acetamido-5-cyano-2-methylphenyl)methyl acetate
PubChem CID57354043
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name(4-acetamido-5-cyano-2-methylphenyl)methyl acetate
SMILESCC(=O)Nc1cc(C)c(COC(C)=O)cc1C#N
InChIInChI=1S/C13H14N2O3/c1-8-4-13(15-9(2)16)11(6-14)5-12(8)7-18-10(3)17/h4-5H,7H2,1-3H3,(H,15,16)
InChIKeyKTORXMMDBXLZHF-UHFFFAOYSA-N
XLogP1.89
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-acetamido-5-cyano-2-methylphenyl)methyl acetate?
The IUPAC name of (4-acetamido-5-cyano-2-methylphenyl)methyl acetate (CID 57354043) is (4-acetamido-5-cyano-2-methylphenyl)methyl acetate.
What is the SMILES notation for (4-acetamido-5-cyano-2-methylphenyl)methyl acetate?
The canonical SMILES for (4-acetamido-5-cyano-2-methylphenyl)methyl acetate is CC(=O)Nc1cc(C)c(COC(C)=O)cc1C#N.
What is the InChIKey of (4-acetamido-5-cyano-2-methylphenyl)methyl acetate?
The InChIKey is KTORXMMDBXLZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8-4-13(15-9(2)16)11(6-14)5-12(8)7-18-10(3)17/h4-5H,7H2,1-3H3,(H,15,16).
What are the key properties of (4-acetamido-5-cyano-2-methylphenyl)methyl acetate?
(4-acetamido-5-cyano-2-methylphenyl)methyl acetate has a molecular weight of 246.27 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamido-5-cyano-2-methylphenyl)methyl acetate is sourced from PubChem (CID 57354043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).