2,4,5,6-tetrabromo-1,4-benzodiazepine

C9H4Br4N2 — CID 175299716

IUPAC2,4,5,6-tetrabromo-1,4-benzodiazepine
SMILESBrC1=CN(Br)C(Br)=c2c(Br)cccc2=N1
InChIInChI=1S/C9H4Br4N2/c10-5-2-1-3-6-8(5)9(12)15(13)4-7(11)14-6/h1-4H
InChIKeyVXJKXUNDVNJVGE-UHFFFAOYSA-N
MW459.76 g/mol
LogP3.35
Rot. Bonds

About 2,4,5,6-tetrabromo-1,4-benzodiazepine

2,4,5,6-tetrabromo-1,4-benzodiazepine (PubChem CID 175299716) has the molecular formula C9H4Br4N2 and a molecular weight of 459.76 g/mol. Its IUPAC name is 2,4,5,6-tetrabromo-1,4-benzodiazepine.

Molecular Properties

Compound Name2,4,5,6-tetrabromo-1,4-benzodiazepine
PubChem CID175299716
Molecular FormulaC9H4Br4N2
Molecular Weight459.76 g/mol
Exact Mass455.71
IUPAC Name2,4,5,6-tetrabromo-1,4-benzodiazepine
SMILESBrC1=CN(Br)C(Br)=c2c(Br)cccc2=N1
InChIInChI=1S/C9H4Br4N2/c10-5-2-1-3-6-8(5)9(12)15(13)4-7(11)14-6/h1-4H
InChIKeyVXJKXUNDVNJVGE-UHFFFAOYSA-N
XLogP3.35
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.76
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

CID 91369369
CID 91369369
CID 137178508
CID 137178508
CID 170356637
CID 170356637
CID 175299718
CID 175299718

Frequently Asked Questions

What is the IUPAC name of 2,4,5,6-tetrabromo-1,4-benzodiazepine?
The IUPAC name of 2,4,5,6-tetrabromo-1,4-benzodiazepine (CID 175299716) is 2,4,5,6-tetrabromo-1,4-benzodiazepine.
What is the SMILES notation for 2,4,5,6-tetrabromo-1,4-benzodiazepine?
The canonical SMILES for 2,4,5,6-tetrabromo-1,4-benzodiazepine is BrC1=CN(Br)C(Br)=c2c(Br)cccc2=N1.
What is the InChIKey of 2,4,5,6-tetrabromo-1,4-benzodiazepine?
The InChIKey is VXJKXUNDVNJVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Br4N2/c10-5-2-1-3-6-8(5)9(12)15(13)4-7(11)14-6/h1-4H.
What are the key properties of 2,4,5,6-tetrabromo-1,4-benzodiazepine?
2,4,5,6-tetrabromo-1,4-benzodiazepine has a molecular weight of 459.76 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,6-tetrabromo-1,4-benzodiazepine is sourced from PubChem (CID 175299716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).