2-[2-(3,5-dibromo-2,4-dihydroxyphenyl)aziridin-1-yl]-N-naphthalen-2-yl-2-oxoacetohydrazide

C20H15Br2N3O4 — CID 87274746

IUPAC2-[2-(3,5-dibromo-2,4-dihydroxyphenyl)aziridin-1-yl]-N-naphthalen-2-yl-2-oxoacetohydrazide
SMILESNN(C(=O)C(=O)N1CC1c1cc(Br)c(O)c(Br)c1O)c1ccc2ccccc2c1
InChIInChI=1S/C20H15Br2N3O4/c21-14-8-13(17(26)16(22)18(14)27)15-9-24(15)19(28)20(29)25(23)12-6-5-10-3-1-2-4-11(10)7-12/h1-8,15,26-27H,9,23H2
InChIKeyLXSWQYSNWARYQL-UHFFFAOYSA-N
MW521.17 g/mol
LogP3.57
Rot. Bonds2

About 2-[2-(3,5-dibromo-2,4-dihydroxyphenyl)aziridin-1-yl]-N-naphthalen-2-yl-2-oxoacetohydrazide

2-[2-(3,5-dibromo-2,4-dihydroxyphenyl)aziridin-1-yl]-N-naphthalen-2-yl-2-oxoacetohydrazide (PubChem CID 87274746) has the molecular formula C20H15Br2N3O4 and a molecular weight of 521.17 g/mol. Its IUPAC name is 2-[2-(3,5-dibromo-2,4-dihydroxyphenyl)aziridin-1-yl]-N-naphthalen-2-yl-2-oxoacetohydrazide.

Molecular Properties

Compound Name2-[2-(3,5-dibromo-2,4-dihydroxyphenyl)aziridin-1-yl]-N-naphthalen-2-yl-2-oxoacetohydrazide
PubChem CID87274746
Molecular FormulaC20H15Br2N3O4
Molecular Weight521.17 g/mol
Exact Mass518.94
IUPAC Name2-[2-(3,5-dibromo-2,4-dihydroxyphenyl)aziridin-1-yl]-N-naphthalen-2-yl-2-oxoacetohydrazide
SMILESNN(C(=O)C(=O)N1CC1c1cc(Br)c(O)c(Br)c1O)c1ccc2ccccc2c1
InChIInChI=1S/C20H15Br2N3O4/c21-14-8-13(17(26)16(22)18(14)27)15-9-24(15)19(28)20(29)25(23)12-6-5-10-3-1-2-4-11(10)7-12/h1-8,15,26-27H,9,23H2
InChIKeyLXSWQYSNWARYQL-UHFFFAOYSA-N
XLogP3.57
TPSA106.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.17
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-(3,5-dibromo-2,4-dihydroxyphenyl)aziridin-1-yl]-N-naphthalen-2-yl-2-oxoacetohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dibromo-2,4-dihydroxyphenyl)aziridin-1-yl]-N-naphthalen-2-yl-2-oxoacetohydrazide?
The IUPAC name of 2-[2-(3,5-dibromo-2,4-dihydroxyphenyl)aziridin-1-yl]-N-naphthalen-2-yl-2-oxoacetohydrazide (CID 87274746) is 2-[2-(3,5-dibromo-2,4-dihydroxyphenyl)aziridin-1-yl]-N-naphthalen-2-yl-2-oxoacetohydrazide.
What is the SMILES notation for 2-[2-(3,5-dibromo-2,4-dihydroxyphenyl)aziridin-1-yl]-N-naphthalen-2-yl-2-oxoacetohydrazide?
The canonical SMILES for 2-[2-(3,5-dibromo-2,4-dihydroxyphenyl)aziridin-1-yl]-N-naphthalen-2-yl-2-oxoacetohydrazide is NN(C(=O)C(=O)N1CC1c1cc(Br)c(O)c(Br)c1O)c1ccc2ccccc2c1.
What is the InChIKey of 2-[2-(3,5-dibromo-2,4-dihydroxyphenyl)aziridin-1-yl]-N-naphthalen-2-yl-2-oxoacetohydrazide?
The InChIKey is LXSWQYSNWARYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Br2N3O4/c21-14-8-13(17(26)16(22)18(14)27)15-9-24(15)19(28)20(29)25(23)12-6-5-10-3-1-2-4-11(10)7-12/h1-8,15,26-27H,9,23H2.
What are the key properties of 2-[2-(3,5-dibromo-2,4-dihydroxyphenyl)aziridin-1-yl]-N-naphthalen-2-yl-2-oxoacetohydrazide?
2-[2-(3,5-dibromo-2,4-dihydroxyphenyl)aziridin-1-yl]-N-naphthalen-2-yl-2-oxoacetohydrazide has a molecular weight of 521.17 g/mol, XLogP of 3.57, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dibromo-2,4-dihydroxyphenyl)aziridin-1-yl]-N-naphthalen-2-yl-2-oxoacetohydrazide is sourced from PubChem (CID 87274746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).