3-bromo-N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzamide

C15H17BrN2O2 — CID 769816

IUPAC3-bromo-N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzamide
SMILESCC1(C)CC(=O)CC(=NNC(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C15H17BrN2O2/c1-15(2)8-12(7-13(19)9-15)17-18-14(20)10-4-3-5-11(16)6-10/h3-6H,7-9H2,1-2H3,(H,18,20)
InChIKeyPSXZIOZZIZEXOJ-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.31
Rot. Bonds2

About 3-bromo-N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzamide

3-bromo-N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzamide (PubChem CID 769816) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 3-bromo-N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzamide
PubChem CID769816
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name3-bromo-N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzamide
SMILESCC1(C)CC(=O)CC(=NNC(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C15H17BrN2O2/c1-15(2)8-12(7-13(19)9-15)17-18-14(20)10-4-3-5-11(16)6-10/h3-6H,7-9H2,1-2H3,(H,18,20)
InChIKeyPSXZIOZZIZEXOJ-UHFFFAOYSA-N
XLogP3.31
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-3-methylbenzamide
CID 5398187
N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2-hydroxybenzamide
CID 5183767
3-bromo-N-[(E)-1-(3-bromophenyl)ethylideneamino]benzamide
CID 19685670
N'-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-N-phenylbutanediamide
CID 5349687
3-bromo-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]benzamide
CID 4556862
3-bromo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23314749
N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-2-thiophen-2-yl-1H-indole-7-carboxamide
CID 7446150
2-(4-bromo-3-methylphenoxy)-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide
CID 6130309
N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2-(2-propan-2-ylphenoxy)acetamide
CID 922595
N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]cyclohexanecarboxamide
CID 968956
3-bromo-N-[1-(3-methylphenyl)ethylideneamino]benzamide
CID 3319660
N-(cyclododecylideneamino)-3-methylbenzamide
CID 4110960

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzamide?
The IUPAC name of 3-bromo-N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzamide (CID 769816) is 3-bromo-N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzamide.
What is the SMILES notation for 3-bromo-N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzamide?
The canonical SMILES for 3-bromo-N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzamide is CC1(C)CC(=O)CC(=NNC(=O)c2cccc(Br)c2)C1.
What is the InChIKey of 3-bromo-N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzamide?
The InChIKey is PSXZIOZZIZEXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-15(2)8-12(7-13(19)9-15)17-18-14(20)10-4-3-5-11(16)6-10/h3-6H,7-9H2,1-2H3,(H,18,20).
What are the key properties of 3-bromo-N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzamide?
3-bromo-N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzamide has a molecular weight of 337.22 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzamide is sourced from PubChem (CID 769816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).