1-[(3,5-dibromo-4-methylphenyl)methyl]-7-nitro-1,2,3,4-tetrahydroisoquinolin-6-ol;hydrochloride

C17H17Br2ClN2O3 — CID 90952121

IUPAC1-[(3,5-dibromo-4-methylphenyl)methyl]-7-nitro-1,2,3,4-tetrahydroisoquinolin-6-ol;hydrochloride
SMILESCc1c(Br)cc(CC2NCCc3cc(O)c([N+](=O)[O-])cc32)cc1Br.Cl
InChIInChI=1S/C17H16Br2N2O3.ClH/c1-9-13(18)4-10(5-14(9)19)6-15-12-8-16(21(23)24)17(22)7-11(12)2-3-20-15;/h4-5,7-8,15,20,22H,2-3,6H2,1H3;1H
InChIKeyLZCCQLNXPSMRPS-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.99
Rot. Bonds3

About 1-[(3,5-dibromo-4-methylphenyl)methyl]-7-nitro-1,2,3,4-tetrahydroisoquinolin-6-ol;hydrochloride

1-[(3,5-dibromo-4-methylphenyl)methyl]-7-nitro-1,2,3,4-tetrahydroisoquinolin-6-ol;hydrochloride (PubChem CID 90952121) has the molecular formula C17H17Br2ClN2O3 and a molecular weight of 492.60 g/mol. Its IUPAC name is 1-[(3,5-dibromo-4-methylphenyl)methyl]-7-nitro-1,2,3,4-tetrahydroisoquinolin-6-ol;hydrochloride.

Molecular Properties

Compound Name1-[(3,5-dibromo-4-methylphenyl)methyl]-7-nitro-1,2,3,4-tetrahydroisoquinolin-6-ol;hydrochloride
PubChem CID90952121
Molecular FormulaC17H17Br2ClN2O3
Molecular Weight492.60 g/mol
Exact Mass489.93
IUPAC Name1-[(3,5-dibromo-4-methylphenyl)methyl]-7-nitro-1,2,3,4-tetrahydroisoquinolin-6-ol;hydrochloride
SMILESCc1c(Br)cc(CC2NCCc3cc(O)c([N+](=O)[O-])cc32)cc1Br.Cl
InChIInChI=1S/C17H16Br2N2O3.ClH/c1-9-13(18)4-10(5-14(9)19)6-15-12-8-16(21(23)24)17(22)7-11(12)2-3-20-15;/h4-5,7-8,15,20,22H,2-3,6H2,1H3;1H
InChIKeyLZCCQLNXPSMRPS-UHFFFAOYSA-N
XLogP4.99
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.99
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dibromo-4-methylphenyl)methyl]-7-nitro-1,2,3,4-tetrahydroisoquinolin-6-ol;hydrochloride?
The IUPAC name of 1-[(3,5-dibromo-4-methylphenyl)methyl]-7-nitro-1,2,3,4-tetrahydroisoquinolin-6-ol;hydrochloride (CID 90952121) is 1-[(3,5-dibromo-4-methylphenyl)methyl]-7-nitro-1,2,3,4-tetrahydroisoquinolin-6-ol;hydrochloride.
What is the SMILES notation for 1-[(3,5-dibromo-4-methylphenyl)methyl]-7-nitro-1,2,3,4-tetrahydroisoquinolin-6-ol;hydrochloride?
The canonical SMILES for 1-[(3,5-dibromo-4-methylphenyl)methyl]-7-nitro-1,2,3,4-tetrahydroisoquinolin-6-ol;hydrochloride is Cc1c(Br)cc(CC2NCCc3cc(O)c([N+](=O)[O-])cc32)cc1Br.Cl.
What is the InChIKey of 1-[(3,5-dibromo-4-methylphenyl)methyl]-7-nitro-1,2,3,4-tetrahydroisoquinolin-6-ol;hydrochloride?
The InChIKey is LZCCQLNXPSMRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2N2O3.ClH/c1-9-13(18)4-10(5-14(9)19)6-15-12-8-16(21(23)24)17(22)7-11(12)2-3-20-15;/h4-5,7-8,15,20,22H,2-3,6H2,1H3;1H.
What are the key properties of 1-[(3,5-dibromo-4-methylphenyl)methyl]-7-nitro-1,2,3,4-tetrahydroisoquinolin-6-ol;hydrochloride?
1-[(3,5-dibromo-4-methylphenyl)methyl]-7-nitro-1,2,3,4-tetrahydroisoquinolin-6-ol;hydrochloride has a molecular weight of 492.60 g/mol, XLogP of 4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dibromo-4-methylphenyl)methyl]-7-nitro-1,2,3,4-tetrahydroisoquinolin-6-ol;hydrochloride is sourced from PubChem (CID 90952121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).