tert-butyl 6-chloro-4-oxo-1,3-dihydroisoquinoline-2-carboxylate

C14H16ClNO3 — CID 86767352

IUPACtert-butyl 6-chloro-4-oxo-1,3-dihydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)c2cc(Cl)ccc2C1
InChIInChI=1S/C14H16ClNO3/c1-14(2,3)19-13(18)16-7-9-4-5-10(15)6-11(9)12(17)8-16/h4-6H,7-8H2,1-3H3
InChIKeyUJTVYAGSFZDEHB-UHFFFAOYSA-N
MW281.74 g/mol
LogP3.27
Rot. Bonds

About tert-butyl 6-chloro-4-oxo-1,3-dihydroisoquinoline-2-carboxylate

tert-butyl 6-chloro-4-oxo-1,3-dihydroisoquinoline-2-carboxylate (PubChem CID 86767352) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is tert-butyl 6-chloro-4-oxo-1,3-dihydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-4-oxo-1,3-dihydroisoquinoline-2-carboxylate
PubChem CID86767352
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Nametert-butyl 6-chloro-4-oxo-1,3-dihydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)c2cc(Cl)ccc2C1
InChIInChI=1S/C14H16ClNO3/c1-14(2,3)19-13(18)16-7-9-4-5-10(15)6-11(9)12(17)8-16/h4-6H,7-8H2,1-3H3
InChIKeyUJTVYAGSFZDEHB-UHFFFAOYSA-N
XLogP3.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 69346526
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CID 155662856
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CID 71744311
tert-butyl 5-oxo-2,4-dihydro-1H-3-benzazepine-3-carboxylate
CID 178199983
tert-butyl 4-[(4-chlorophenyl)carbamothioyl]-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate
CID 169179944
tert-butyl 4-[(6-chloro-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate
CID 21078312
tert-butyl 3-(5-chloro-1,3-dioxoisoindol-2-yl)pyrrolidine-1-carboxylate
CID 66759082
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-5-yl]-2-oxoacetic acid
CID 135388079
tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
CID 129155247
tert-butyl 5-chloro-2,3-dioxoindole-1-carboxylate
CID 3548891
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 7-[(4-chloro-2-fluorophenyl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167431994

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-4-oxo-1,3-dihydroisoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-chloro-4-oxo-1,3-dihydroisoquinoline-2-carboxylate (CID 86767352) is tert-butyl 6-chloro-4-oxo-1,3-dihydroisoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-4-oxo-1,3-dihydroisoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-4-oxo-1,3-dihydroisoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CC(=O)c2cc(Cl)ccc2C1.
What is the InChIKey of tert-butyl 6-chloro-4-oxo-1,3-dihydroisoquinoline-2-carboxylate?
The InChIKey is UJTVYAGSFZDEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-14(2,3)19-13(18)16-7-9-4-5-10(15)6-11(9)12(17)8-16/h4-6H,7-8H2,1-3H3.
What are the key properties of tert-butyl 6-chloro-4-oxo-1,3-dihydroisoquinoline-2-carboxylate?
tert-butyl 6-chloro-4-oxo-1,3-dihydroisoquinoline-2-carboxylate has a molecular weight of 281.74 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-4-oxo-1,3-dihydroisoquinoline-2-carboxylate is sourced from PubChem (CID 86767352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).