2-benzyl-5-bromo-8-nitroisoquinolin-2-ium bromide

C16H12Br2N2O2 — CID 162422107

IUPAC2-benzyl-5-bromo-8-nitroisoquinolin-2-ium bromide
SMILESO=[N+]([O-])c1ccc(Br)c2cc[n+](Cc3ccccc3)cc12.[Br-]
InChIInChI=1S/C16H12BrN2O2.BrH/c17-15-6-7-16(19(20)21)14-11-18(9-8-13(14)15)10-12-4-2-1-3-5-12;/h1-9,11H,10H2;1H/q+1;/p-1
InChIKeyVUFWTXJTGMEWDZ-UHFFFAOYSA-M
MW424.09 g/mol
LogP0.85
Rot. Bonds3

About 2-benzyl-5-bromo-8-nitroisoquinolin-2-ium bromide

2-benzyl-5-bromo-8-nitroisoquinolin-2-ium bromide (PubChem CID 162422107) has the molecular formula C16H12Br2N2O2 and a molecular weight of 424.09 g/mol. Its IUPAC name is 2-benzyl-5-bromo-8-nitroisoquinolin-2-ium bromide.

Molecular Properties

Compound Name2-benzyl-5-bromo-8-nitroisoquinolin-2-ium bromide
PubChem CID162422107
Molecular FormulaC16H12Br2N2O2
Molecular Weight424.09 g/mol
Exact Mass421.93
IUPAC Name2-benzyl-5-bromo-8-nitroisoquinolin-2-ium bromide
SMILESO=[N+]([O-])c1ccc(Br)c2cc[n+](Cc3ccccc3)cc12.[Br-]
InChIInChI=1S/C16H12BrN2O2.BrH/c17-15-6-7-16(19(20)21)14-11-18(9-8-13(14)15)10-12-4-2-1-3-5-12;/h1-9,11H,10H2;1H/q+1;/p-1
InChIKeyVUFWTXJTGMEWDZ-UHFFFAOYSA-M
XLogP0.85
TPSA47.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.09
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-8-bromoisoquinolin-2-ium
CID 139740242
2-benzyl-8-nitroisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139739394
1-benzyl-4-bromo-3-methylpyridin-1-ium
CID 156864284
1-bromo-2-methyl-4-nitro-3-phenylmethoxybenzene
CID 163353839
2-benzylisoquinolin-2-ium bromide
CID 10968580
1-benzyl-4-methyl-3-(4-nitrophenyl)pyridin-1-ium
CID 59785747
1-[(2-nitrophenyl)methyl]pyridin-1-ium
CID 780786
4-bromo-1-nitro-2-(2-phenylethyl)benzene
CID 58425619
1-bromo-2-[(2-bromophenyl)methoxy]-3-nitrobenzene
CID 81499450
2-benzylisoquinolin-2-ium-8-thiol
CID 139739856
2-(3-bromo-2-methoxy-6-nitrophenyl)acetic acid
CID 171007889
1-bromo-5-(2-nitrophenyl)naphthalene
CID 118332360

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-bromo-8-nitroisoquinolin-2-ium bromide?
The IUPAC name of 2-benzyl-5-bromo-8-nitroisoquinolin-2-ium bromide (CID 162422107) is 2-benzyl-5-bromo-8-nitroisoquinolin-2-ium bromide.
What is the SMILES notation for 2-benzyl-5-bromo-8-nitroisoquinolin-2-ium bromide?
The canonical SMILES for 2-benzyl-5-bromo-8-nitroisoquinolin-2-ium bromide is O=[N+]([O-])c1ccc(Br)c2cc[n+](Cc3ccccc3)cc12.[Br-].
What is the InChIKey of 2-benzyl-5-bromo-8-nitroisoquinolin-2-ium bromide?
The InChIKey is VUFWTXJTGMEWDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12BrN2O2.BrH/c17-15-6-7-16(19(20)21)14-11-18(9-8-13(14)15)10-12-4-2-1-3-5-12;/h1-9,11H,10H2;1H/q+1;/p-1.
What are the key properties of 2-benzyl-5-bromo-8-nitroisoquinolin-2-ium bromide?
2-benzyl-5-bromo-8-nitroisoquinolin-2-ium bromide has a molecular weight of 424.09 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-bromo-8-nitroisoquinolin-2-ium bromide is sourced from PubChem (CID 162422107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).