tert-butyl 5-iodo-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate

C14H17IN2O4 — CID 142617477

IUPACtert-butyl 5-iodo-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(I)cc([N+](=O)[O-])cc2C1
InChIInChI=1S/C14H17IN2O4/c1-14(2,3)21-13(18)16-5-4-11-9(8-16)6-10(17(19)20)7-12(11)15/h6-7H,4-5,8H2,1-3H3
InChIKeyVBILXCWPEBXEJI-UHFFFAOYSA-N
MW404.20 g/mol
LogP3.49
Rot. Bonds1

About tert-butyl 5-iodo-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 5-iodo-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 142617477) has the molecular formula C14H17IN2O4 and a molecular weight of 404.20 g/mol. Its IUPAC name is tert-butyl 5-iodo-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-iodo-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID142617477
Molecular FormulaC14H17IN2O4
Molecular Weight404.20 g/mol
Exact Mass404.02
IUPAC Nametert-butyl 5-iodo-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(I)cc([N+](=O)[O-])cc2C1
InChIInChI=1S/C14H17IN2O4/c1-14(2,3)21-13(18)16-5-4-11-9(8-16)6-10(17(19)20)7-12(11)15/h6-7H,4-5,8H2,1-3H3
InChIKeyVBILXCWPEBXEJI-UHFFFAOYSA-N
XLogP3.49
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.20
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-cyclopropyl-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167248240
5-iodo-2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline
CID 171755650
tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 73013087
tert-butyl 3-nitro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 25260226
tert-butyl 5-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138039396
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
tert-butyl 6-amino-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167387612
tert-butyl 7-[(4-azidobenzoyl)amino]-5-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 22597847
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-nitro-1,2,3,4-tetrahydroisoquinoline
CID 161170111
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 5-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118939132
tert-butyl 5-hydroxy-4-methyl-6-nitro-1,3-dihydroisoindole-2-carboxylate
CID 177239690

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-iodo-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-iodo-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 142617477) is tert-butyl 5-iodo-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-iodo-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-iodo-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(I)cc([N+](=O)[O-])cc2C1.
What is the InChIKey of tert-butyl 5-iodo-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VBILXCWPEBXEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O4/c1-14(2,3)21-13(18)16-5-4-11-9(8-16)6-10(17(19)20)7-12(11)15/h6-7H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 5-iodo-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 5-iodo-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 404.20 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-iodo-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 142617477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).