3-bromo-N-[(E)-pyridin-4-ylmethylideneamino]benzamide

C13H10BrN3O — CID 6870510

IUPAC3-bromo-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
SMILESO=C(N/N=C/c1ccncc1)c1cccc(Br)c1
InChIInChI=1S/C13H10BrN3O/c14-12-3-1-2-11(8-12)13(18)17-16-9-10-4-6-15-7-5-10/h1-9H,(H,17,18)/b16-9+
InChIKeyNIKXDNSSBNQSKE-CXUHLZMHSA-N
MW304.15 g/mol
LogP2.61
Rot. Bonds3

About 3-bromo-N-[(E)-pyridin-4-ylmethylideneamino]benzamide

3-bromo-N-[(E)-pyridin-4-ylmethylideneamino]benzamide (PubChem CID 6870510) has the molecular formula C13H10BrN3O and a molecular weight of 304.15 g/mol. Its IUPAC name is 3-bromo-N-[(E)-pyridin-4-ylmethylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
PubChem CID6870510
Molecular FormulaC13H10BrN3O
Molecular Weight304.15 g/mol
Exact Mass303.00
IUPAC Name3-bromo-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
SMILESO=C(N/N=C/c1ccncc1)c1cccc(Br)c1
InChIInChI=1S/C13H10BrN3O/c14-12-3-1-2-11(8-12)13(18)17-16-9-10-4-6-15-7-5-10/h1-9H,(H,17,18)/b16-9+
InChIKeyNIKXDNSSBNQSKE-CXUHLZMHSA-N
XLogP2.61
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 52.61
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

3-hydroxy-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
CID 6911445
3-bromo-N-[(4-phenylphenyl)methylideneamino]benzamide
CID 2828054
N-[(E)-(4-bromophenyl)methylideneamino]pyridine-4-carboxamide
CID 5332577
N-[(3-bromophenyl)methylideneamino]-3-hydroxybenzamide
CID 2695972
N-[[4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl]methylideneamino]pyridine-4-carboxamide
CID 1101714
N-[(E)-(3-bromophenyl)methylideneamino]-3-fluorobenzamide
CID 5332626
3-(dimethylsulfamoyl)-N-[(Z)-pyridin-4-ylmethylideneamino]benzamide
CID 9359955
2-[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 5154612
3-bromo-N-[(2,6-dichlorophenyl)methylideneamino]benzamide
CID 1103001
3-bromo-N-[(2-iodophenyl)methylideneamino]benzamide
CID 3586825
3-bromo-N-[(2-bromo-5-hydroxyphenyl)methylideneamino]benzamide
CID 71951581
3-bromo-N-[(Z)-[phenyl(pyridin-4-yl)methylidene]amino]benzamide
CID 6872195

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(E)-pyridin-4-ylmethylideneamino]benzamide?
The IUPAC name of 3-bromo-N-[(E)-pyridin-4-ylmethylideneamino]benzamide (CID 6870510) is 3-bromo-N-[(E)-pyridin-4-ylmethylideneamino]benzamide.
What is the SMILES notation for 3-bromo-N-[(E)-pyridin-4-ylmethylideneamino]benzamide?
The canonical SMILES for 3-bromo-N-[(E)-pyridin-4-ylmethylideneamino]benzamide is O=C(N/N=C/c1ccncc1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(E)-pyridin-4-ylmethylideneamino]benzamide?
The InChIKey is NIKXDNSSBNQSKE-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H10BrN3O/c14-12-3-1-2-11(8-12)13(18)17-16-9-10-4-6-15-7-5-10/h1-9H,(H,17,18)/b16-9+.
What are the key properties of 3-bromo-N-[(E)-pyridin-4-ylmethylideneamino]benzamide?
3-bromo-N-[(E)-pyridin-4-ylmethylideneamino]benzamide has a molecular weight of 304.15 g/mol, XLogP of 2.61, 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)-pyridin-4-ylmethylideneamino]benzamide is sourced from PubChem (CID 6870510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).