3-bromo-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide

C14H12BrN3O — CID 5341533

IUPAC3-bromo-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1cccc(Br)c1)c1cccnc1
InChIInChI=1S/C14H12BrN3O/c1-10(12-5-3-7-16-9-12)17-18-14(19)11-4-2-6-13(15)8-11/h2-9H,1H3,(H,18,19)/b17-10+
InChIKeyOLZAPINSDXTFLN-LICLKQGHSA-N
MW318.17 g/mol
LogP3.00
Rot. Bonds3

About 3-bromo-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide

3-bromo-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide (PubChem CID 5341533) has the molecular formula C14H12BrN3O and a molecular weight of 318.17 g/mol. Its IUPAC name is 3-bromo-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide
PubChem CID5341533
Molecular FormulaC14H12BrN3O
Molecular Weight318.17 g/mol
Exact Mass317.02
IUPAC Name3-bromo-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1cccc(Br)c1)c1cccnc1
InChIInChI=1S/C14H12BrN3O/c1-10(12-5-3-7-16-9-12)17-18-14(19)11-4-2-6-13(15)8-11/h2-9H,1H3,(H,18,19)/b17-10+
InChIKeyOLZAPINSDXTFLN-LICLKQGHSA-N
XLogP3.00
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.00
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 3-bromo-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide?
The IUPAC name of 3-bromo-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide (CID 5341533) is 3-bromo-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide.
What is the SMILES notation for 3-bromo-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide?
The canonical SMILES for 3-bromo-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide is C/C(=N\NC(=O)c1cccc(Br)c1)c1cccnc1.
What is the InChIKey of 3-bromo-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide?
The InChIKey is OLZAPINSDXTFLN-LICLKQGHSA-N. The full InChI is InChI=1S/C14H12BrN3O/c1-10(12-5-3-7-16-9-12)17-18-14(19)11-4-2-6-13(15)8-11/h2-9H,1H3,(H,18,19)/b17-10+.
What are the key properties of 3-bromo-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide?
3-bromo-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide has a molecular weight of 318.17 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide is sourced from PubChem (CID 5341533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).