4-bromo-N'-(3-oxocyclohexen-1-yl)benzohydrazide

C13H13BrN2O2 — CID 2381275

IUPAC4-bromo-N'-(3-oxocyclohexen-1-yl)benzohydrazide
SMILESO=C1C=C(NNC(=O)c2ccc(Br)cc2)CCC1
InChIInChI=1S/C13H13BrN2O2/c14-10-6-4-9(5-7-10)13(18)16-15-11-2-1-3-12(17)8-11/h4-8,15H,1-3H2,(H,16,18)
InChIKeyLOHVPKLEBJVUST-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.32
Rot. Bonds3

About 4-bromo-N'-(3-oxocyclohexen-1-yl)benzohydrazide

4-bromo-N'-(3-oxocyclohexen-1-yl)benzohydrazide (PubChem CID 2381275) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 4-bromo-N'-(3-oxocyclohexen-1-yl)benzohydrazide.

Molecular Properties

Compound Name4-bromo-N'-(3-oxocyclohexen-1-yl)benzohydrazide
PubChem CID2381275
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name4-bromo-N'-(3-oxocyclohexen-1-yl)benzohydrazide
SMILESO=C1C=C(NNC(=O)c2ccc(Br)cc2)CCC1
InChIInChI=1S/C13H13BrN2O2/c14-10-6-4-9(5-7-10)13(18)16-15-11-2-1-3-12(17)8-11/h4-8,15H,1-3H2,(H,16,18)
InChIKeyLOHVPKLEBJVUST-UHFFFAOYSA-N
XLogP2.32
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-(3-oxocyclohexen-1-yl)benzohydrazide?
The IUPAC name of 4-bromo-N'-(3-oxocyclohexen-1-yl)benzohydrazide (CID 2381275) is 4-bromo-N'-(3-oxocyclohexen-1-yl)benzohydrazide.
What is the SMILES notation for 4-bromo-N'-(3-oxocyclohexen-1-yl)benzohydrazide?
The canonical SMILES for 4-bromo-N'-(3-oxocyclohexen-1-yl)benzohydrazide is O=C1C=C(NNC(=O)c2ccc(Br)cc2)CCC1.
What is the InChIKey of 4-bromo-N'-(3-oxocyclohexen-1-yl)benzohydrazide?
The InChIKey is LOHVPKLEBJVUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c14-10-6-4-9(5-7-10)13(18)16-15-11-2-1-3-12(17)8-11/h4-8,15H,1-3H2,(H,16,18).
What are the key properties of 4-bromo-N'-(3-oxocyclohexen-1-yl)benzohydrazide?
4-bromo-N'-(3-oxocyclohexen-1-yl)benzohydrazide has a molecular weight of 309.16 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-(3-oxocyclohexen-1-yl)benzohydrazide is sourced from PubChem (CID 2381275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).