2-[2-bromo-2-(oxan-2-yl)propanoyl]benzohydrazide

C15H19BrN2O3 — CID 164857060

IUPAC2-[2-bromo-2-(oxan-2-yl)propanoyl]benzohydrazide
SMILESCC(Br)(C(=O)c1ccccc1C(=O)NN)C1CCCCO1
InChIInChI=1S/C15H19BrN2O3/c1-15(16,12-8-4-5-9-21-12)13(19)10-6-2-3-7-11(10)14(20)18-17/h2-3,6-7,12H,4-5,8-9,17H2,1H3,(H,18,20)
InChIKeyOZICHQNFCBPHAN-UHFFFAOYSA-N
MW355.23 g/mol
LogP2.20
Rot. Bonds4

About 2-[2-bromo-2-(oxan-2-yl)propanoyl]benzohydrazide

2-[2-bromo-2-(oxan-2-yl)propanoyl]benzohydrazide (PubChem CID 164857060) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 2-[2-bromo-2-(oxan-2-yl)propanoyl]benzohydrazide.

Molecular Properties

Compound Name2-[2-bromo-2-(oxan-2-yl)propanoyl]benzohydrazide
PubChem CID164857060
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name2-[2-bromo-2-(oxan-2-yl)propanoyl]benzohydrazide
SMILESCC(Br)(C(=O)c1ccccc1C(=O)NN)C1CCCCO1
InChIInChI=1S/C15H19BrN2O3/c1-15(16,12-8-4-5-9-21-12)13(19)10-6-2-3-7-11(10)14(20)18-17/h2-3,6-7,12H,4-5,8-9,17H2,1H3,(H,18,20)
InChIKeyOZICHQNFCBPHAN-UHFFFAOYSA-N
XLogP2.20
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 175764371
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CID 68852694
2-[3-[2-(hydrazinecarbonyl)phenyl]-3-oxopropanoyl]benzohydrazide
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CID 168909064
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3-[[[2-methyl-2-(oxan-2-yl)propanoyl]amino]methyl]benzoic acid
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2-(4-chlorobenzoyl)-N-[(2S)-oxan-2-yl]oxybenzamide
CID 52828045
2-iodo-N-[2-(oxan-2-yl)ethyl]benzamide
CID 103993683
2-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 2228852
2-(3-aminoprop-1-ynyl)-N-[2-(oxan-2-yl)ethyl]benzamide
CID 106000492

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(oxan-2-yl)propanoyl]benzohydrazide?
The IUPAC name of 2-[2-bromo-2-(oxan-2-yl)propanoyl]benzohydrazide (CID 164857060) is 2-[2-bromo-2-(oxan-2-yl)propanoyl]benzohydrazide.
What is the SMILES notation for 2-[2-bromo-2-(oxan-2-yl)propanoyl]benzohydrazide?
The canonical SMILES for 2-[2-bromo-2-(oxan-2-yl)propanoyl]benzohydrazide is CC(Br)(C(=O)c1ccccc1C(=O)NN)C1CCCCO1.
What is the InChIKey of 2-[2-bromo-2-(oxan-2-yl)propanoyl]benzohydrazide?
The InChIKey is OZICHQNFCBPHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-15(16,12-8-4-5-9-21-12)13(19)10-6-2-3-7-11(10)14(20)18-17/h2-3,6-7,12H,4-5,8-9,17H2,1H3,(H,18,20).
What are the key properties of 2-[2-bromo-2-(oxan-2-yl)propanoyl]benzohydrazide?
2-[2-bromo-2-(oxan-2-yl)propanoyl]benzohydrazide has a molecular weight of 355.23 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(oxan-2-yl)propanoyl]benzohydrazide is sourced from PubChem (CID 164857060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).