(4-cyanophenyl) N-hexylcarbamate

C14H18N2O2 — CID 42646079

IUPAC(4-cyanophenyl) N-hexylcarbamate
SMILESCCCCCCNC(=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O2/c1-2-3-4-5-10-16-14(17)18-13-8-6-12(11-15)7-9-13/h6-9H,2-5,10H2,1H3,(H,16,17)
InChIKeyCHWMTWLXIPQLLX-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.23
Rot. Bonds6

About (4-cyanophenyl) N-hexylcarbamate

(4-cyanophenyl) N-hexylcarbamate (PubChem CID 42646079) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is (4-cyanophenyl) N-hexylcarbamate.

Molecular Properties

Compound Name(4-cyanophenyl) N-hexylcarbamate
PubChem CID42646079
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name(4-cyanophenyl) N-hexylcarbamate
SMILESCCCCCCNC(=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O2/c1-2-3-4-5-10-16-14(17)18-13-8-6-12(11-15)7-9-13/h6-9H,2-5,10H2,1H3,(H,16,17)
InChIKeyCHWMTWLXIPQLLX-UHFFFAOYSA-N
XLogP3.23
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.23
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 (4-cyanophenyl) N-hexylcarbamate?
The IUPAC name of (4-cyanophenyl) N-hexylcarbamate (CID 42646079) is (4-cyanophenyl) N-hexylcarbamate.
What is the SMILES notation for (4-cyanophenyl) N-hexylcarbamate?
The canonical SMILES for (4-cyanophenyl) N-hexylcarbamate is CCCCCCNC(=O)Oc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl) N-hexylcarbamate?
The InChIKey is CHWMTWLXIPQLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-2-3-4-5-10-16-14(17)18-13-8-6-12(11-15)7-9-13/h6-9H,2-5,10H2,1H3,(H,16,17).
What are the key properties of (4-cyanophenyl) N-hexylcarbamate?
(4-cyanophenyl) N-hexylcarbamate has a molecular weight of 246.31 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) N-hexylcarbamate is sourced from PubChem (CID 42646079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).