tert-butyl formate;2-(1,2,3,4-tetrahydroisoquinolin-6-yl)acetonitrile

C16H22N2O2 — CID 174627833

IUPACtert-butyl formate;2-(1,2,3,4-tetrahydroisoquinolin-6-yl)acetonitrile
SMILESCC(C)(C)OC=O.N#CCc1ccc2c(c1)CCNC2
InChIInChI=1S/C11H12N2.C5H10O2/c12-5-3-9-1-2-11-8-13-6-4-10(11)7-9;1-5(2,3)7-4-6/h1-2,7,13H,3-4,6,8H2;4H,1-3H3
InChIKeyOYXFRTMWKQQBDS-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.36
Rot. Bonds2

About tert-butyl formate;2-(1,2,3,4-tetrahydroisoquinolin-6-yl)acetonitrile

tert-butyl formate;2-(1,2,3,4-tetrahydroisoquinolin-6-yl)acetonitrile (PubChem CID 174627833) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is tert-butyl formate;2-(1,2,3,4-tetrahydroisoquinolin-6-yl)acetonitrile.

Molecular Properties

Compound Nametert-butyl formate;2-(1,2,3,4-tetrahydroisoquinolin-6-yl)acetonitrile
PubChem CID174627833
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Nametert-butyl formate;2-(1,2,3,4-tetrahydroisoquinolin-6-yl)acetonitrile
SMILESCC(C)(C)OC=O.N#CCc1ccc2c(c1)CCNC2
InChIInChI=1S/C11H12N2.C5H10O2/c12-5-3-9-1-2-11-8-13-6-4-10(11)7-9;1-5(2,3)7-4-6/h1-2,7,13H,3-4,6,8H2;4H,1-3H3
InChIKeyOYXFRTMWKQQBDS-UHFFFAOYSA-N
XLogP2.36
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,2,3,4-tetrahydroisoquinolin-6-yl)acetaldehyde
CID 87482046
tert-butyl formate;2-(1H-indol-5-yl)acetonitrile
CID 174767492
2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)acetonitrile
CID 12562356
N-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)ethanamine
CID 83963309
2-methyl-N-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethyl]propan-2-amine
CID 115104818
tert-butyl formate;3-methylidenepyrrolidine
CID 160570401
tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)piperazine-1-carboxylate
CID 112721458
azepan-3-one;tert-butyl formate
CID 158044992
N-ethyl-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethanamine
CID 115104816
tert-butyl 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
CID 142433320
N-tert-butyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide
CID 115105026
N-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)ethanamine
CID 143985819

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;2-(1,2,3,4-tetrahydroisoquinolin-6-yl)acetonitrile?
The IUPAC name of tert-butyl formate;2-(1,2,3,4-tetrahydroisoquinolin-6-yl)acetonitrile (CID 174627833) is tert-butyl formate;2-(1,2,3,4-tetrahydroisoquinolin-6-yl)acetonitrile.
What is the SMILES notation for tert-butyl formate;2-(1,2,3,4-tetrahydroisoquinolin-6-yl)acetonitrile?
The canonical SMILES for tert-butyl formate;2-(1,2,3,4-tetrahydroisoquinolin-6-yl)acetonitrile is CC(C)(C)OC=O.N#CCc1ccc2c(c1)CCNC2.
What is the InChIKey of tert-butyl formate;2-(1,2,3,4-tetrahydroisoquinolin-6-yl)acetonitrile?
The InChIKey is OYXFRTMWKQQBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2.C5H10O2/c12-5-3-9-1-2-11-8-13-6-4-10(11)7-9;1-5(2,3)7-4-6/h1-2,7,13H,3-4,6,8H2;4H,1-3H3.
What are the key properties of tert-butyl formate;2-(1,2,3,4-tetrahydroisoquinolin-6-yl)acetonitrile?
tert-butyl formate;2-(1,2,3,4-tetrahydroisoquinolin-6-yl)acetonitrile has a molecular weight of 274.36 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;2-(1,2,3,4-tetrahydroisoquinolin-6-yl)acetonitrile is sourced from PubChem (CID 174627833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).