[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate

C20H23BrN2O4 — CID 4856014

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)NNC(=O)c1ccccc1
InChIInChI=1S/C20H23BrN2O4/c21-20-9-13-6-14(10-20)8-19(7-13,12-20)18(26)27-11-16(24)22-23-17(25)15-4-2-1-3-5-15/h1-5,13-14H,6-12H2,(H,22,24)(H,23,25)
InChIKeyODDAFAJMHZDDQA-UHFFFAOYSA-N
MW435.32 g/mol
LogP2.72
Rot. Bonds4

About [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate (PubChem CID 4856014) has the molecular formula C20H23BrN2O4 and a molecular weight of 435.32 g/mol. Its IUPAC name is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
PubChem CID4856014
Molecular FormulaC20H23BrN2O4
Molecular Weight435.32 g/mol
Exact Mass434.08
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)NNC(=O)c1ccccc1
InChIInChI=1S/C20H23BrN2O4/c21-20-9-13-6-14(10-20)8-19(7-13,12-20)18(26)27-11-16(24)22-23-17(25)15-4-2-1-3-5-15/h1-5,13-14H,6-12H2,(H,22,24)(H,23,25)
InChIKeyODDAFAJMHZDDQA-UHFFFAOYSA-N
XLogP2.72
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate (CID 4856014) is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)NNC(=O)c1ccccc1.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
The InChIKey is ODDAFAJMHZDDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O4/c21-20-9-13-6-14(10-20)8-19(7-13,12-20)18(26)27-11-16(24)22-23-17(25)15-4-2-1-3-5-15/h1-5,13-14H,6-12H2,(H,22,24)(H,23,25).
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate has a molecular weight of 435.32 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 4856014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).