5,6,7,8-tetrahydronaphthalen-1-yl N-(2-cyanoethyl)carbamate

C14H16N2O2 — CID 116819882

IUPAC5,6,7,8-tetrahydronaphthalen-1-yl N-(2-cyanoethyl)carbamate
SMILESN#CCCNC(=O)Oc1cccc2c1CCCC2
InChIInChI=1S/C14H16N2O2/c15-9-4-10-16-14(17)18-13-8-3-6-11-5-1-2-7-12(11)13/h3,6,8H,1-2,4-5,7,10H2,(H,16,17)
InChIKeyFFXRGVWVHYTKCY-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.57
Rot. Bonds3

About 5,6,7,8-tetrahydronaphthalen-1-yl N-(2-cyanoethyl)carbamate

5,6,7,8-tetrahydronaphthalen-1-yl N-(2-cyanoethyl)carbamate (PubChem CID 116819882) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 5,6,7,8-tetrahydronaphthalen-1-yl N-(2-cyanoethyl)carbamate.

Molecular Properties

Compound Name5,6,7,8-tetrahydronaphthalen-1-yl N-(2-cyanoethyl)carbamate
PubChem CID116819882
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name5,6,7,8-tetrahydronaphthalen-1-yl N-(2-cyanoethyl)carbamate
SMILESN#CCCNC(=O)Oc1cccc2c1CCCC2
InChIInChI=1S/C14H16N2O2/c15-9-4-10-16-14(17)18-13-8-3-6-11-5-1-2-7-12(11)13/h3,6,8H,1-2,4-5,7,10H2,(H,16,17)
InChIKeyFFXRGVWVHYTKCY-UHFFFAOYSA-N
XLogP2.57
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.57
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 5,6,7,8-tetrahydronaphthalen-1-yl N-(2-cyanoethyl)carbamate?
The IUPAC name of 5,6,7,8-tetrahydronaphthalen-1-yl N-(2-cyanoethyl)carbamate (CID 116819882) is 5,6,7,8-tetrahydronaphthalen-1-yl N-(2-cyanoethyl)carbamate.
What is the SMILES notation for 5,6,7,8-tetrahydronaphthalen-1-yl N-(2-cyanoethyl)carbamate?
The canonical SMILES for 5,6,7,8-tetrahydronaphthalen-1-yl N-(2-cyanoethyl)carbamate is N#CCCNC(=O)Oc1cccc2c1CCCC2.
What is the InChIKey of 5,6,7,8-tetrahydronaphthalen-1-yl N-(2-cyanoethyl)carbamate?
The InChIKey is FFXRGVWVHYTKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c15-9-4-10-16-14(17)18-13-8-3-6-11-5-1-2-7-12(11)13/h3,6,8H,1-2,4-5,7,10H2,(H,16,17).
What are the key properties of 5,6,7,8-tetrahydronaphthalen-1-yl N-(2-cyanoethyl)carbamate?
5,6,7,8-tetrahydronaphthalen-1-yl N-(2-cyanoethyl)carbamate has a molecular weight of 244.29 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydronaphthalen-1-yl N-(2-cyanoethyl)carbamate is sourced from PubChem (CID 116819882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).