(2-methylphenyl) N-(2-cyanoethyl)carbamate

C11H12N2O2 — CID 116819846

IUPAC(2-methylphenyl) N-(2-cyanoethyl)carbamate
SMILESCc1ccccc1OC(=O)NCCC#N
InChIInChI=1S/C11H12N2O2/c1-9-5-2-3-6-10(9)15-11(14)13-8-4-7-12/h2-3,5-6H,4,8H2,1H3,(H,13,14)
InChIKeyZYUWUFMDPZCCCW-UHFFFAOYSA-N
MW204.23 g/mol
LogP2.00
Rot. Bonds3

About (2-methylphenyl) N-(2-cyanoethyl)carbamate

(2-methylphenyl) N-(2-cyanoethyl)carbamate (PubChem CID 116819846) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is (2-methylphenyl) N-(2-cyanoethyl)carbamate.

Molecular Properties

Compound Name(2-methylphenyl) N-(2-cyanoethyl)carbamate
PubChem CID116819846
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name(2-methylphenyl) N-(2-cyanoethyl)carbamate
SMILESCc1ccccc1OC(=O)NCCC#N
InChIInChI=1S/C11H12N2O2/c1-9-5-2-3-6-10(9)15-11(14)13-8-4-7-12/h2-3,5-6H,4,8H2,1H3,(H,13,14)
InChIKeyZYUWUFMDPZCCCW-UHFFFAOYSA-N
XLogP2.00
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) N-(2-cyanoethyl)carbamate?
The IUPAC name of (2-methylphenyl) N-(2-cyanoethyl)carbamate (CID 116819846) is (2-methylphenyl) N-(2-cyanoethyl)carbamate.
What is the SMILES notation for (2-methylphenyl) N-(2-cyanoethyl)carbamate?
The canonical SMILES for (2-methylphenyl) N-(2-cyanoethyl)carbamate is Cc1ccccc1OC(=O)NCCC#N.
What is the InChIKey of (2-methylphenyl) N-(2-cyanoethyl)carbamate?
The InChIKey is ZYUWUFMDPZCCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-9-5-2-3-6-10(9)15-11(14)13-8-4-7-12/h2-3,5-6H,4,8H2,1H3,(H,13,14).
What are the key properties of (2-methylphenyl) N-(2-cyanoethyl)carbamate?
(2-methylphenyl) N-(2-cyanoethyl)carbamate has a molecular weight of 204.23 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) N-(2-cyanoethyl)carbamate is sourced from PubChem (CID 116819846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).