(2,4,5-trimethylphenyl) N-(cyanomethyl)-N-methylcarbamate

C13H16N2O2 — CID 116819820

IUPAC(2,4,5-trimethylphenyl) N-(cyanomethyl)-N-methylcarbamate
SMILESCc1cc(C)c(OC(=O)N(C)CC#N)cc1C
InChIInChI=1S/C13H16N2O2/c1-9-7-11(3)12(8-10(9)2)17-13(16)15(4)6-5-14/h7-8H,6H2,1-4H3
InChIKeyCPXLTJONAHDEEP-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.57
Rot. Bonds2

About (2,4,5-trimethylphenyl) N-(cyanomethyl)-N-methylcarbamate

(2,4,5-trimethylphenyl) N-(cyanomethyl)-N-methylcarbamate (PubChem CID 116819820) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is (2,4,5-trimethylphenyl) N-(cyanomethyl)-N-methylcarbamate.

Molecular Properties

Compound Name(2,4,5-trimethylphenyl) N-(cyanomethyl)-N-methylcarbamate
PubChem CID116819820
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name(2,4,5-trimethylphenyl) N-(cyanomethyl)-N-methylcarbamate
SMILESCc1cc(C)c(OC(=O)N(C)CC#N)cc1C
InChIInChI=1S/C13H16N2O2/c1-9-7-11(3)12(8-10(9)2)17-13(16)15(4)6-5-14/h7-8H,6H2,1-4H3
InChIKeyCPXLTJONAHDEEP-UHFFFAOYSA-N
XLogP2.57
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4,5-trimethylphenyl) N-(cyanomethyl)-N-methylcarbamate?
The IUPAC name of (2,4,5-trimethylphenyl) N-(cyanomethyl)-N-methylcarbamate (CID 116819820) is (2,4,5-trimethylphenyl) N-(cyanomethyl)-N-methylcarbamate.
What is the SMILES notation for (2,4,5-trimethylphenyl) N-(cyanomethyl)-N-methylcarbamate?
The canonical SMILES for (2,4,5-trimethylphenyl) N-(cyanomethyl)-N-methylcarbamate is Cc1cc(C)c(OC(=O)N(C)CC#N)cc1C.
What is the InChIKey of (2,4,5-trimethylphenyl) N-(cyanomethyl)-N-methylcarbamate?
The InChIKey is CPXLTJONAHDEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9-7-11(3)12(8-10(9)2)17-13(16)15(4)6-5-14/h7-8H,6H2,1-4H3.
What are the key properties of (2,4,5-trimethylphenyl) N-(cyanomethyl)-N-methylcarbamate?
(2,4,5-trimethylphenyl) N-(cyanomethyl)-N-methylcarbamate has a molecular weight of 232.28 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-trimethylphenyl) N-(cyanomethyl)-N-methylcarbamate is sourced from PubChem (CID 116819820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).