3,6-dibromo-1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole

C17H9Br2N3O2 — CID 169185958

IUPAC3,6-dibromo-1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole
SMILESO=[N+]([O-])c1ccc(-c2nc(Br)cc3c2[nH]c2ccc(Br)cc23)cc1
InChIInChI=1S/C17H9Br2N3O2/c18-10-3-6-14-12(7-10)13-8-15(19)21-16(17(13)20-14)9-1-4-11(5-2-9)22(23)24/h1-8,20H
InChIKeyGFJAUDAOUWRFBE-UHFFFAOYSA-N
MW447.09 g/mol
LogP5.82
Rot. Bonds2

About 3,6-dibromo-1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole

3,6-dibromo-1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole (PubChem CID 169185958) has the molecular formula C17H9Br2N3O2 and a molecular weight of 447.09 g/mol. Its IUPAC name is 3,6-dibromo-1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name3,6-dibromo-1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole
PubChem CID169185958
Molecular FormulaC17H9Br2N3O2
Molecular Weight447.09 g/mol
Exact Mass444.91
IUPAC Name3,6-dibromo-1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole
SMILESO=[N+]([O-])c1ccc(-c2nc(Br)cc3c2[nH]c2ccc(Br)cc23)cc1
InChIInChI=1S/C17H9Br2N3O2/c18-10-3-6-14-12(7-10)13-8-15(19)21-16(17(13)20-14)9-1-4-11(5-2-9)22(23)24/h1-8,20H
InChIKeyGFJAUDAOUWRFBE-UHFFFAOYSA-N
XLogP5.82
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.09
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 3,6-dibromo-1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole?
The IUPAC name of 3,6-dibromo-1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole (CID 169185958) is 3,6-dibromo-1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 3,6-dibromo-1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole?
The canonical SMILES for 3,6-dibromo-1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole is O=[N+]([O-])c1ccc(-c2nc(Br)cc3c2[nH]c2ccc(Br)cc23)cc1.
What is the InChIKey of 3,6-dibromo-1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole?
The InChIKey is GFJAUDAOUWRFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Br2N3O2/c18-10-3-6-14-12(7-10)13-8-15(19)21-16(17(13)20-14)9-1-4-11(5-2-9)22(23)24/h1-8,20H.
What are the key properties of 3,6-dibromo-1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole?
3,6-dibromo-1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole has a molecular weight of 447.09 g/mol, XLogP of 5.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 169185958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).