(4-bromoanilino)-(4-bromophenyl)-oxoazanium

C12H9Br2N2O+ — CID 100577113

IUPAC(4-bromoanilino)-(4-bromophenyl)-oxoazanium
SMILESO=[N+](Nc1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C12H9Br2N2O/c13-9-1-5-11(6-2-9)15-16(17)12-7-3-10(14)4-8-12/h1-8H,(H,15,17)/q+1
InChIKeySMTIFVQNFODRNK-UHFFFAOYSA-N
MW357.03 g/mol
LogP4.65
Rot. Bonds3

About (4-bromoanilino)-(4-bromophenyl)-oxoazanium

(4-bromoanilino)-(4-bromophenyl)-oxoazanium (PubChem CID 100577113) has the molecular formula C12H9Br2N2O+ and a molecular weight of 357.03 g/mol. Its IUPAC name is (4-bromoanilino)-(4-bromophenyl)-oxoazanium.

Molecular Properties

Compound Name(4-bromoanilino)-(4-bromophenyl)-oxoazanium
PubChem CID100577113
Molecular FormulaC12H9Br2N2O+
Molecular Weight357.03 g/mol
Exact Mass354.91
IUPAC Name(4-bromoanilino)-(4-bromophenyl)-oxoazanium
SMILESO=[N+](Nc1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C12H9Br2N2O/c13-9-1-5-11(6-2-9)15-16(17)12-7-3-10(14)4-8-12/h1-8H,(H,15,17)/q+1
InChIKeySMTIFVQNFODRNK-UHFFFAOYSA-N
XLogP4.65
TPSA32.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.03
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromoanilino)-(4-bromophenyl)-oxoazanium?
The IUPAC name of (4-bromoanilino)-(4-bromophenyl)-oxoazanium (CID 100577113) is (4-bromoanilino)-(4-bromophenyl)-oxoazanium.
What is the SMILES notation for (4-bromoanilino)-(4-bromophenyl)-oxoazanium?
The canonical SMILES for (4-bromoanilino)-(4-bromophenyl)-oxoazanium is O=[N+](Nc1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of (4-bromoanilino)-(4-bromophenyl)-oxoazanium?
The InChIKey is SMTIFVQNFODRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2N2O/c13-9-1-5-11(6-2-9)15-16(17)12-7-3-10(14)4-8-12/h1-8H,(H,15,17)/q+1.
What are the key properties of (4-bromoanilino)-(4-bromophenyl)-oxoazanium?
(4-bromoanilino)-(4-bromophenyl)-oxoazanium has a molecular weight of 357.03 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromoanilino)-(4-bromophenyl)-oxoazanium is sourced from PubChem (CID 100577113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).