5-bromo-2-butan-2-yl-8-nitro-3,4-dihydro-1H-isoquinoline

C13H17BrN2O2 — CID 10470810

IUPAC5-bromo-2-butan-2-yl-8-nitro-3,4-dihydro-1H-isoquinoline
SMILESCCC(C)N1CCc2c(Br)ccc([N+](=O)[O-])c2C1
InChIInChI=1S/C13H17BrN2O2/c1-3-9(2)15-7-6-10-11(8-15)13(16(17)18)5-4-12(10)14/h4-5,9H,3,6-8H2,1-2H3
InChIKeyXQDSXAHZCAVKFB-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.51
Rot. Bonds3

About 5-bromo-2-butan-2-yl-8-nitro-3,4-dihydro-1H-isoquinoline

5-bromo-2-butan-2-yl-8-nitro-3,4-dihydro-1H-isoquinoline (PubChem CID 10470810) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 5-bromo-2-butan-2-yl-8-nitro-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name5-bromo-2-butan-2-yl-8-nitro-3,4-dihydro-1H-isoquinoline
PubChem CID10470810
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name5-bromo-2-butan-2-yl-8-nitro-3,4-dihydro-1H-isoquinoline
SMILESCCC(C)N1CCc2c(Br)ccc([N+](=O)[O-])c2C1
InChIInChI=1S/C13H17BrN2O2/c1-3-9(2)15-7-6-10-11(8-15)13(16(17)18)5-4-12(10)14/h4-5,9H,3,6-8H2,1-2H3
InChIKeyXQDSXAHZCAVKFB-UHFFFAOYSA-N
XLogP3.51
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
5-[(5-bromo-8-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-butyl-1,2,4-oxadiazole
CID 47092410
5-(4-butan-2-ylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115501168
5-(4-butan-2-ylpiperazin-1-yl)-2-nitroaniline
CID 106751654
1-butan-2-yl-4-(6-chloro-3-nitro-2-pyridinyl)piperazine
CID 62775570
N-[8-bromo-2-(2-methylbutyl)-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 10430084
1-butan-2-yl-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900173
8-methoxy-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline
CID 118465164
actinium;bis((8-bromo-2-methyl-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl)azanide)
CID 158073090
8-fluoro-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline
CID 18687398
6-nitro-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 68823981
3-methyl-9-nitro-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine
CID 23462870

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butan-2-yl-8-nitro-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 5-bromo-2-butan-2-yl-8-nitro-3,4-dihydro-1H-isoquinoline (CID 10470810) is 5-bromo-2-butan-2-yl-8-nitro-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 5-bromo-2-butan-2-yl-8-nitro-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 5-bromo-2-butan-2-yl-8-nitro-3,4-dihydro-1H-isoquinoline is CCC(C)N1CCc2c(Br)ccc([N+](=O)[O-])c2C1.
What is the InChIKey of 5-bromo-2-butan-2-yl-8-nitro-3,4-dihydro-1H-isoquinoline?
The InChIKey is XQDSXAHZCAVKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-3-9(2)15-7-6-10-11(8-15)13(16(17)18)5-4-12(10)14/h4-5,9H,3,6-8H2,1-2H3.
What are the key properties of 5-bromo-2-butan-2-yl-8-nitro-3,4-dihydro-1H-isoquinoline?
5-bromo-2-butan-2-yl-8-nitro-3,4-dihydro-1H-isoquinoline has a molecular weight of 313.19 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butan-2-yl-8-nitro-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 10470810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).