1-benzyl-5-bromo-3-nitroindole

C15H11BrN2O2 — CID 118335407

IUPAC1-benzyl-5-bromo-3-nitroindole
SMILESO=[N+]([O-])c1cn(Cc2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C15H11BrN2O2/c16-12-6-7-14-13(8-12)15(18(19)20)10-17(14)9-11-4-2-1-3-5-11/h1-8,10H,9H2
InChIKeyOMFUKXJLWRLYDM-UHFFFAOYSA-N
MW331.17 g/mol
LogP4.36
Rot. Bonds3

About 1-benzyl-5-bromo-3-nitroindole

1-benzyl-5-bromo-3-nitroindole (PubChem CID 118335407) has the molecular formula C15H11BrN2O2 and a molecular weight of 331.17 g/mol. Its IUPAC name is 1-benzyl-5-bromo-3-nitroindole.

Molecular Properties

Compound Name1-benzyl-5-bromo-3-nitroindole
PubChem CID118335407
Molecular FormulaC15H11BrN2O2
Molecular Weight331.17 g/mol
Exact Mass330.00
IUPAC Name1-benzyl-5-bromo-3-nitroindole
SMILESO=[N+]([O-])c1cn(Cc2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C15H11BrN2O2/c16-12-6-7-14-13(8-12)15(18(19)20)10-17(14)9-11-4-2-1-3-5-11/h1-8,10H,9H2
InChIKeyOMFUKXJLWRLYDM-UHFFFAOYSA-N
XLogP4.36
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 54.36
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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-bromo-3-nitroindole?
The IUPAC name of 1-benzyl-5-bromo-3-nitroindole (CID 118335407) is 1-benzyl-5-bromo-3-nitroindole.
What is the SMILES notation for 1-benzyl-5-bromo-3-nitroindole?
The canonical SMILES for 1-benzyl-5-bromo-3-nitroindole is O=[N+]([O-])c1cn(Cc2ccccc2)c2ccc(Br)cc12.
What is the InChIKey of 1-benzyl-5-bromo-3-nitroindole?
The InChIKey is OMFUKXJLWRLYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2/c16-12-6-7-14-13(8-12)15(18(19)20)10-17(14)9-11-4-2-1-3-5-11/h1-8,10H,9H2.
What are the key properties of 1-benzyl-5-bromo-3-nitroindole?
1-benzyl-5-bromo-3-nitroindole has a molecular weight of 331.17 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-bromo-3-nitroindole is sourced from PubChem (CID 118335407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).