3-bromo-N-[(Z)-hexan-2-ylideneamino]benzamide

C13H17BrN2O — CID 5331479

IUPAC3-bromo-N-[(Z)-hexan-2-ylideneamino]benzamide
SMILESCCCC/C(C)=N\NC(=O)c1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O/c1-3-4-6-10(2)15-16-13(17)11-7-5-8-12(14)9-11/h5,7-9H,3-4,6H2,1-2H3,(H,16,17)/b15-10-
InChIKeyDFYOBOPNLGGNOR-GDNBJRDFSA-N
MW297.20 g/mol
LogP3.74
Rot. Bonds5

About 3-bromo-N-[(Z)-hexan-2-ylideneamino]benzamide

3-bromo-N-[(Z)-hexan-2-ylideneamino]benzamide (PubChem CID 5331479) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 3-bromo-N-[(Z)-hexan-2-ylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(Z)-hexan-2-ylideneamino]benzamide
PubChem CID5331479
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name3-bromo-N-[(Z)-hexan-2-ylideneamino]benzamide
SMILESCCCC/C(C)=N\NC(=O)c1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O/c1-3-4-6-10(2)15-16-13(17)11-7-5-8-12(14)9-11/h5,7-9H,3-4,6H2,1-2H3,(H,16,17)/b15-10-
InChIKeyDFYOBOPNLGGNOR-GDNBJRDFSA-N
XLogP3.74
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-bromo-N-[(Z)-hexan-2-ylideneamino]benzamide?
The IUPAC name of 3-bromo-N-[(Z)-hexan-2-ylideneamino]benzamide (CID 5331479) is 3-bromo-N-[(Z)-hexan-2-ylideneamino]benzamide.
What is the SMILES notation for 3-bromo-N-[(Z)-hexan-2-ylideneamino]benzamide?
The canonical SMILES for 3-bromo-N-[(Z)-hexan-2-ylideneamino]benzamide is CCCC/C(C)=N\NC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(Z)-hexan-2-ylideneamino]benzamide?
The InChIKey is DFYOBOPNLGGNOR-GDNBJRDFSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-3-4-6-10(2)15-16-13(17)11-7-5-8-12(14)9-11/h5,7-9H,3-4,6H2,1-2H3,(H,16,17)/b15-10-.
What are the key properties of 3-bromo-N-[(Z)-hexan-2-ylideneamino]benzamide?
3-bromo-N-[(Z)-hexan-2-ylideneamino]benzamide has a molecular weight of 297.20 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(Z)-hexan-2-ylideneamino]benzamide is sourced from PubChem (CID 5331479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).