tert-butyl 8-cyano-3,4-dihydro-2H-quinoline-1-carboxylate

C15H18N2O2 — CID 83445612

IUPACtert-butyl 8-cyano-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2cccc(C#N)c21
InChIInChI=1S/C15H18N2O2/c1-15(2,3)19-14(18)17-9-5-8-11-6-4-7-12(10-16)13(11)17/h4,6-7H,5,8-9H2,1-3H3
InChIKeyBDFYOZVGSCZPFO-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.25
Rot. Bonds

About tert-butyl 8-cyano-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 8-cyano-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 83445612) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is tert-butyl 8-cyano-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-cyano-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID83445612
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Nametert-butyl 8-cyano-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2cccc(C#N)c21
InChIInChI=1S/C15H18N2O2/c1-15(2,3)19-14(18)17-9-5-8-11-6-4-7-12(10-16)13(11)17/h4,6-7H,5,8-9H2,1-3H3
InChIKeyBDFYOZVGSCZPFO-UHFFFAOYSA-N
XLogP3.25
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 8-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 83904337
tert-butyl 8-methanehydrazonoyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 168530055
tert-butyl 7-[(2-cyanoacetyl)amino]-2,3-dihydroindole-1-carboxylate
CID 168520980
tert-butyl 7-cyano-3,3-dimethyl-2H-indole-1-carboxylate
CID 130269109
tert-butyl 8-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 68523765
tert-butyl 3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 11831362
tert-butyl 8-[(2-methylbutan-2-ylamino)methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 113256679
tert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate
CID 1481360
tert-butyl 7-formamido-2,3-dihydroindole-1-carboxylate
CID 168654459
tert-butyl 6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 14175818
tert-butyl 8-[[(3-methylcyclobutyl)amino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 113467134
tert-butyl 7-(nitrosomethyl)-2,3-dihydroindole-1-carboxylate
CID 89152421

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-cyano-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 8-cyano-3,4-dihydro-2H-quinoline-1-carboxylate (CID 83445612) is tert-butyl 8-cyano-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 8-cyano-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 8-cyano-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)N1CCCc2cccc(C#N)c21.
What is the InChIKey of tert-butyl 8-cyano-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is BDFYOZVGSCZPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-15(2,3)19-14(18)17-9-5-8-11-6-4-7-12(10-16)13(11)17/h4,6-7H,5,8-9H2,1-3H3.
What are the key properties of tert-butyl 8-cyano-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 8-cyano-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-cyano-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 83445612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).