(2E)-1-(2,4-dibromophenyl)-2-hydroxyimino-2-(1,2,4-triazol-1-yl)ethanone

C10H6Br2N4O2 — CID 6403905

IUPAC(2E)-1-(2,4-dibromophenyl)-2-hydroxyimino-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(/C(=N\O)n1cncn1)c1ccc(Br)cc1Br
InChIInChI=1S/C10H6Br2N4O2/c11-6-1-2-7(8(12)3-6)9(17)10(15-18)16-5-13-4-14-16/h1-5,18H/b15-10+
InChIKeyZQEHBOYABWJKBO-XNTDXEJSSA-N
MW373.99 g/mol
LogP2.32
Rot. Bonds2

About (2E)-1-(2,4-dibromophenyl)-2-hydroxyimino-2-(1,2,4-triazol-1-yl)ethanone

(2E)-1-(2,4-dibromophenyl)-2-hydroxyimino-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 6403905) has the molecular formula C10H6Br2N4O2 and a molecular weight of 373.99 g/mol. Its IUPAC name is (2E)-1-(2,4-dibromophenyl)-2-hydroxyimino-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name(2E)-1-(2,4-dibromophenyl)-2-hydroxyimino-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID6403905
Molecular FormulaC10H6Br2N4O2
Molecular Weight373.99 g/mol
Exact Mass371.89
IUPAC Name(2E)-1-(2,4-dibromophenyl)-2-hydroxyimino-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(/C(=N\O)n1cncn1)c1ccc(Br)cc1Br
InChIInChI=1S/C10H6Br2N4O2/c11-6-1-2-7(8(12)3-6)9(17)10(15-18)16-5-13-4-14-16/h1-5,18H/b15-10+
InChIKeyZQEHBOYABWJKBO-XNTDXEJSSA-N
XLogP2.32
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.99
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-Bromophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
CID 914824
1-(4-Bromophenyl)-2-[4-[2-(4-bromophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-1-yl]ethanone bromide
CID 49863844
1-(4-Bromophenacyl)-1,2,4-triazole
CID 603161
1-(2,4-dibromophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
CID 739373
1-(4-Bromophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)propan-1-one
CID 177652006
1,4-bis[2-(4-bromophenyl)-2-oxoethyl]-1H-1,2,4-triazol-4-ium
CID 4309638
1-(4-Bromophenyl)-2-fluoro-2-(1,2,4-triazol-1-yl)ethanone
CID 20187561
4-amino-1-[2-(2,4-dibromophenyl)-2-oxoethyl]-1H-1,2,4-triazol-4-ium
CID 1368596
4-amino-1-[2-(2-bromophenyl)-2-oxoethyl]-1H-1,2,4-triazol-4-ium
CID 2064547
1-(4-Bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 12960103
omega-Hydroximino-omega-(1,2,4-triazol-1-yl)acetophenone
CID 57365524
Voriconazole Impurity 113
CID 178247970

Frequently Asked Questions

What is the IUPAC name of (2E)-1-(2,4-dibromophenyl)-2-hydroxyimino-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of (2E)-1-(2,4-dibromophenyl)-2-hydroxyimino-2-(1,2,4-triazol-1-yl)ethanone (CID 6403905) is (2E)-1-(2,4-dibromophenyl)-2-hydroxyimino-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for (2E)-1-(2,4-dibromophenyl)-2-hydroxyimino-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for (2E)-1-(2,4-dibromophenyl)-2-hydroxyimino-2-(1,2,4-triazol-1-yl)ethanone is O=C(/C(=N\O)n1cncn1)c1ccc(Br)cc1Br.
What is the InChIKey of (2E)-1-(2,4-dibromophenyl)-2-hydroxyimino-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is ZQEHBOYABWJKBO-XNTDXEJSSA-N. The full InChI is InChI=1S/C10H6Br2N4O2/c11-6-1-2-7(8(12)3-6)9(17)10(15-18)16-5-13-4-14-16/h1-5,18H/b15-10+.
What are the key properties of (2E)-1-(2,4-dibromophenyl)-2-hydroxyimino-2-(1,2,4-triazol-1-yl)ethanone?
(2E)-1-(2,4-dibromophenyl)-2-hydroxyimino-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 373.99 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(2,4-dibromophenyl)-2-hydroxyimino-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 6403905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).