3-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]benzohydrazide

C13H9BrN6O — CID 102774894

IUPAC3-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]benzohydrazide
SMILESN#Cc1ncn(Cc2ccc(C(=O)NN)cc2Br)c1C#N
InChIInChI=1S/C13H9BrN6O/c14-10-3-8(13(21)19-17)1-2-9(10)6-20-7-18-11(4-15)12(20)5-16/h1-3,7H,6,17H2,(H,19,21)
InChIKeyLBOOOFHCNBWWBU-UHFFFAOYSA-N
MW345.16 g/mol
LogP1.04
Rot. Bonds3

About 3-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]benzohydrazide

3-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]benzohydrazide (PubChem CID 102774894) has the molecular formula C13H9BrN6O and a molecular weight of 345.16 g/mol. Its IUPAC name is 3-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]benzohydrazide.

Molecular Properties

Compound Name3-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]benzohydrazide
PubChem CID102774894
Molecular FormulaC13H9BrN6O
Molecular Weight345.16 g/mol
Exact Mass344.00
IUPAC Name3-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]benzohydrazide
SMILESN#Cc1ncn(Cc2ccc(C(=O)NN)cc2Br)c1C#N
InChIInChI=1S/C13H9BrN6O/c14-10-3-8(13(21)19-17)1-2-9(10)6-20-7-18-11(4-15)12(20)5-16/h1-3,7H,6,17H2,(H,19,21)
InChIKeyLBOOOFHCNBWWBU-UHFFFAOYSA-N
XLogP1.04
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-4-[(4,5-dicyanoimidazol-1-yl)methyl]benzohydrazide?
The IUPAC name of 3-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]benzohydrazide (CID 102774894) is 3-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]benzohydrazide.
What is the SMILES notation for 3-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]benzohydrazide?
The canonical SMILES for 3-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]benzohydrazide is N#Cc1ncn(Cc2ccc(C(=O)NN)cc2Br)c1C#N.
What is the InChIKey of 3-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]benzohydrazide?
The InChIKey is LBOOOFHCNBWWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN6O/c14-10-3-8(13(21)19-17)1-2-9(10)6-20-7-18-11(4-15)12(20)5-16/h1-3,7H,6,17H2,(H,19,21).
What are the key properties of 3-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]benzohydrazide?
3-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]benzohydrazide has a molecular weight of 345.16 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]benzohydrazide is sourced from PubChem (CID 102774894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).