tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate

C14H18N2O4 — CID 73013087

IUPACtert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cccc([N+](=O)[O-])c2C1
InChIInChI=1S/C14H18N2O4/c1-14(2,3)20-13(17)15-8-7-10-5-4-6-12(16(18)19)11(10)9-15/h4-6H,7-9H2,1-3H3
InChIKeyBRIXBAIBMFETOH-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.89
Rot. Bonds1

About tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 73013087) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID73013087
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Nametert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cccc([N+](=O)[O-])c2C1
InChIInChI=1S/C14H18N2O4/c1-14(2,3)20-13(17)15-8-7-10-5-4-6-12(16(18)19)11(10)9-15/h4-6H,7-9H2,1-3H3
InChIKeyBRIXBAIBMFETOH-UHFFFAOYSA-N
XLogP2.89
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138039396
2-O-tert-butyl 8-O-methyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 118798471
tert-butyl 8-azido-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 150502079
tert-butyl 8-(pentan-3-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107255117
tert-butyl 8-(3-methylbutan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107255122
tert-butyl 8-(2-aminoethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162343736
tert-butyl 5-iodo-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142617477
tert-butyl 5-oxo-2,4-dihydro-1H-3-benzazepine-3-carboxylate
CID 178199983
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 57415656
8-O-benzyl 2-O-tert-butyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 172834164
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
tert-butyl 4-sulfonylpiperidine-1-carboxylate;nitrobenzene
CID 87304540

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 73013087) is tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cccc([N+](=O)[O-])c2C1.
What is the InChIKey of tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is BRIXBAIBMFETOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-14(2,3)20-13(17)15-8-7-10-5-4-6-12(16(18)19)11(10)9-15/h4-6H,7-9H2,1-3H3.
What are the key properties of tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 73013087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).