2-bromo-N-[(3-oxocyclohexylidene)amino]benzamide

C13H13BrN2O2 — CID 3943626

IUPAC2-bromo-N-[(3-oxocyclohexylidene)amino]benzamide
SMILESO=C1CCCC(=NNC(=O)c2ccccc2Br)C1
InChIInChI=1S/C13H13BrN2O2/c14-12-7-2-1-6-11(12)13(18)16-15-9-4-3-5-10(17)8-9/h1-2,6-7H,3-5,8H2,(H,16,18)
InChIKeyRTWXTPVIMYQSBA-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.68
Rot. Bonds2

About 2-bromo-N-[(3-oxocyclohexylidene)amino]benzamide

2-bromo-N-[(3-oxocyclohexylidene)amino]benzamide (PubChem CID 3943626) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 2-bromo-N-[(3-oxocyclohexylidene)amino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(3-oxocyclohexylidene)amino]benzamide
PubChem CID3943626
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name2-bromo-N-[(3-oxocyclohexylidene)amino]benzamide
SMILESO=C1CCCC(=NNC(=O)c2ccccc2Br)C1
InChIInChI=1S/C13H13BrN2O2/c14-12-7-2-1-6-11(12)13(18)16-15-9-4-3-5-10(17)8-9/h1-2,6-7H,3-5,8H2,(H,16,18)
InChIKeyRTWXTPVIMYQSBA-UHFFFAOYSA-N
XLogP2.68
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-oxocyclohexylidene)amino]benzamide?
The IUPAC name of 2-bromo-N-[(3-oxocyclohexylidene)amino]benzamide (CID 3943626) is 2-bromo-N-[(3-oxocyclohexylidene)amino]benzamide.
What is the SMILES notation for 2-bromo-N-[(3-oxocyclohexylidene)amino]benzamide?
The canonical SMILES for 2-bromo-N-[(3-oxocyclohexylidene)amino]benzamide is O=C1CCCC(=NNC(=O)c2ccccc2Br)C1.
What is the InChIKey of 2-bromo-N-[(3-oxocyclohexylidene)amino]benzamide?
The InChIKey is RTWXTPVIMYQSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c14-12-7-2-1-6-11(12)13(18)16-15-9-4-3-5-10(17)8-9/h1-2,6-7H,3-5,8H2,(H,16,18).
What are the key properties of 2-bromo-N-[(3-oxocyclohexylidene)amino]benzamide?
2-bromo-N-[(3-oxocyclohexylidene)amino]benzamide has a molecular weight of 309.16 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-oxocyclohexylidene)amino]benzamide is sourced from PubChem (CID 3943626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).