2-bromo-N-[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide

C16H17BrN2O3 — CID 135447563

IUPAC2-bromo-N-[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide
SMILESCC1(C)CC(=O)C(/C=N/NC(=O)c2ccccc2Br)=C(O)C1
InChIInChI=1S/C16H17BrN2O3/c1-16(2)7-13(20)11(14(21)8-16)9-18-19-15(22)10-5-3-4-6-12(10)17/h3-6,9,20H,7-8H2,1-2H3,(H,19,22)/b18-9+
InChIKeyHWFOXPUXSHTKEO-GIJQJNRQSA-N
MW365.23 g/mol
LogP3.37
Rot. Bonds3

About 2-bromo-N-[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide

2-bromo-N-[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide (PubChem CID 135447563) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is 2-bromo-N-[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide
PubChem CID135447563
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Name2-bromo-N-[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide
SMILESCC1(C)CC(=O)C(/C=N/NC(=O)c2ccccc2Br)=C(O)C1
InChIInChI=1S/C16H17BrN2O3/c1-16(2)7-13(20)11(14(21)8-16)9-18-19-15(22)10-5-3-4-6-12(10)17/h3-6,9,20H,7-8H2,1-2H3,(H,19,22)/b18-9+
InChIKeyHWFOXPUXSHTKEO-GIJQJNRQSA-N
XLogP3.37
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_enamin(30)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-anilinophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135457773
2-bromo-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 4135115
2-bromo-N-[(3-hydroxyphenyl)methylideneamino]benzamide
CID 2690759
2-bromo-N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]benzamide
CID 136852060
(1R,5R)-1-[[(Z)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]carbamoyl]-4-methyl-5-phenylcyclohex-3-ene-1-carboxylic acid
CID 136877822
3-hydroxy-2-[[3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 170908195
2-bromo-N-[(2-chlorophenyl)methylideneamino]benzamide
CID 4148800
2-bromo-N-[(E)-(3-chlorophenyl)methylideneamino]benzamide
CID 6899012
3-hydroxy-5,5-dimethyl-2-[[methyl(phenyl)hydrazinylidene]methyl]cyclohex-2-en-1-one
CID 154752600
2-bromo-N-[(E)-(5-ethylfuran-2-yl)methylideneamino]benzamide
CID 17245391
2-bromo-N-[(Z)-(2-methyl-1,3-thiazol-4-yl)methylideneamino]benzamide
CID 9016496
4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-N-hydroxy-2-methylbenzamide
CID 168908017

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide (CID 135447563) is 2-bromo-N-[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide is CC1(C)CC(=O)C(/C=N/NC(=O)c2ccccc2Br)=C(O)C1.
What is the InChIKey of 2-bromo-N-[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide?
The InChIKey is HWFOXPUXSHTKEO-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H17BrN2O3/c1-16(2)7-13(20)11(14(21)8-16)9-18-19-15(22)10-5-3-4-6-12(10)17/h3-6,9,20H,7-8H2,1-2H3,(H,19,22)/b18-9+.
What are the key properties of 2-bromo-N-[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide?
2-bromo-N-[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide has a molecular weight of 365.23 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide is sourced from PubChem (CID 135447563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).