4-[[3-bromo-5-[diazo(pyridin-4-yl)methyl]phenyl]-diazomethyl]pyridine

C18H11BrN6 — CID 102016786

IUPAC4-[[3-bromo-5-[diazo(pyridin-4-yl)methyl]phenyl]-diazomethyl]pyridine
SMILES[N-]=[N+]=C(c1ccncc1)c1cc(Br)cc(C(=[N+]=[N-])c2ccncc2)c1
InChIInChI=1S/C18H11BrN6/c19-16-10-14(17(24-20)12-1-5-22-6-2-12)9-15(11-16)18(25-21)13-3-7-23-8-4-13/h1-11H
InChIKeyIPPMDCSKFDTPPB-UHFFFAOYSA-N
MW391.23 g/mol
LogP3.37
Rot. Bonds4

About 4-[[3-bromo-5-[diazo(pyridin-4-yl)methyl]phenyl]-diazomethyl]pyridine

4-[[3-bromo-5-[diazo(pyridin-4-yl)methyl]phenyl]-diazomethyl]pyridine (PubChem CID 102016786) has the molecular formula C18H11BrN6 and a molecular weight of 391.23 g/mol. Its IUPAC name is 4-[[3-bromo-5-[diazo(pyridin-4-yl)methyl]phenyl]-diazomethyl]pyridine.

Molecular Properties

Compound Name4-[[3-bromo-5-[diazo(pyridin-4-yl)methyl]phenyl]-diazomethyl]pyridine
PubChem CID102016786
Molecular FormulaC18H11BrN6
Molecular Weight391.23 g/mol
Exact Mass390.02
IUPAC Name4-[[3-bromo-5-[diazo(pyridin-4-yl)methyl]phenyl]-diazomethyl]pyridine
SMILES[N-]=[N+]=C(c1ccncc1)c1cc(Br)cc(C(=[N+]=[N-])c2ccncc2)c1
InChIInChI=1S/C18H11BrN6/c19-16-10-14(17(24-20)12-1-5-22-6-2-12)9-15(11-16)18(25-21)13-3-7-23-8-4-13/h1-11H
InChIKeyIPPMDCSKFDTPPB-UHFFFAOYSA-N
XLogP3.37
TPSA98.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-5-[diazo(pyridin-4-yl)methyl]phenyl]-diazomethyl]pyridine?
The IUPAC name of 4-[[3-bromo-5-[diazo(pyridin-4-yl)methyl]phenyl]-diazomethyl]pyridine (CID 102016786) is 4-[[3-bromo-5-[diazo(pyridin-4-yl)methyl]phenyl]-diazomethyl]pyridine.
What is the SMILES notation for 4-[[3-bromo-5-[diazo(pyridin-4-yl)methyl]phenyl]-diazomethyl]pyridine?
The canonical SMILES for 4-[[3-bromo-5-[diazo(pyridin-4-yl)methyl]phenyl]-diazomethyl]pyridine is [N-]=[N+]=C(c1ccncc1)c1cc(Br)cc(C(=[N+]=[N-])c2ccncc2)c1.
What is the InChIKey of 4-[[3-bromo-5-[diazo(pyridin-4-yl)methyl]phenyl]-diazomethyl]pyridine?
The InChIKey is IPPMDCSKFDTPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrN6/c19-16-10-14(17(24-20)12-1-5-22-6-2-12)9-15(11-16)18(25-21)13-3-7-23-8-4-13/h1-11H.
What are the key properties of 4-[[3-bromo-5-[diazo(pyridin-4-yl)methyl]phenyl]-diazomethyl]pyridine?
4-[[3-bromo-5-[diazo(pyridin-4-yl)methyl]phenyl]-diazomethyl]pyridine has a molecular weight of 391.23 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-5-[diazo(pyridin-4-yl)methyl]phenyl]-diazomethyl]pyridine is sourced from PubChem (CID 102016786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).