1,8-dibromo-10-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C15H8Br2N6O2 — CID 21492810

IUPAC1,8-dibromo-10-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESO=[N+]([O-])c1cc(Br)cc2c1-n1c(Br)nnc1CN=C2c1ccccn1
InChIInChI=1S/C15H8Br2N6O2/c16-8-5-9-13(10-3-1-2-4-18-10)19-7-12-20-21-15(17)22(12)14(9)11(6-8)23(24)25/h1-6H,7H2
InChIKeyVPHIMFXRSUMPRH-UHFFFAOYSA-N
MW464.08 g/mol
LogP3.45
Rot. Bonds2

About 1,8-dibromo-10-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

1,8-dibromo-10-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 21492810) has the molecular formula C15H8Br2N6O2 and a molecular weight of 464.08 g/mol. Its IUPAC name is 1,8-dibromo-10-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name1,8-dibromo-10-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID21492810
Molecular FormulaC15H8Br2N6O2
Molecular Weight464.08 g/mol
Exact Mass461.91
IUPAC Name1,8-dibromo-10-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESO=[N+]([O-])c1cc(Br)cc2c1-n1c(Br)nnc1CN=C2c1ccccn1
InChIInChI=1S/C15H8Br2N6O2/c16-8-5-9-13(10-3-1-2-4-18-10)19-7-12-20-21-15(17)22(12)14(9)11(6-8)23(24)25/h1-6H,7H2
InChIKeyVPHIMFXRSUMPRH-UHFFFAOYSA-N
XLogP3.45
TPSA99.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.08
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 1,8-dibromo-10-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 1,8-dibromo-10-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 21492810) is 1,8-dibromo-10-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 1,8-dibromo-10-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 1,8-dibromo-10-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is O=[N+]([O-])c1cc(Br)cc2c1-n1c(Br)nnc1CN=C2c1ccccn1.
What is the InChIKey of 1,8-dibromo-10-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is VPHIMFXRSUMPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Br2N6O2/c16-8-5-9-13(10-3-1-2-4-18-10)19-7-12-20-21-15(17)22(12)14(9)11(6-8)23(24)25/h1-6H,7H2.
What are the key properties of 1,8-dibromo-10-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
1,8-dibromo-10-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 464.08 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dibromo-10-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 21492810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).