7-bromo-2-(4-chlorophenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine

C20H12BrClN4O2 — CID 135408164

IUPAC7-bromo-2-(4-chlorophenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
SMILESO=[N+]([O-])c1ccc(C2=NNC(c3ccc(Cl)cc3)=Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C20H12BrClN4O2/c21-14-5-10-18-17(11-14)19(12-3-8-16(9-4-12)26(27)28)24-25-20(23-18)13-1-6-15(22)7-2-13/h1-11H,(H,23,25)
InChIKeyFQDGVFLBTVJYMH-UHFFFAOYSA-N
MW455.70 g/mol
LogP5.44
Rot. Bonds3

About 7-bromo-2-(4-chlorophenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine

7-bromo-2-(4-chlorophenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine (PubChem CID 135408164) has the molecular formula C20H12BrClN4O2 and a molecular weight of 455.70 g/mol. Its IUPAC name is 7-bromo-2-(4-chlorophenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-bromo-2-(4-chlorophenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
PubChem CID135408164
Molecular FormulaC20H12BrClN4O2
Molecular Weight455.70 g/mol
Exact Mass453.98
IUPAC Name7-bromo-2-(4-chlorophenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
SMILESO=[N+]([O-])c1ccc(C2=NNC(c3ccc(Cl)cc3)=Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C20H12BrClN4O2/c21-14-5-10-18-17(11-14)19(12-3-8-16(9-4-12)26(27)28)24-25-20(23-18)13-1-6-15(22)7-2-13/h1-11H,(H,23,25)
InChIKeyFQDGVFLBTVJYMH-UHFFFAOYSA-N
XLogP5.44
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.70
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 7-bromo-2-(4-chlorophenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-bromo-2-(4-chlorophenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine (CID 135408164) is 7-bromo-2-(4-chlorophenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-bromo-2-(4-chlorophenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-bromo-2-(4-chlorophenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine is O=[N+]([O-])c1ccc(C2=NNC(c3ccc(Cl)cc3)=Nc3ccc(Br)cc32)cc1.
What is the InChIKey of 7-bromo-2-(4-chlorophenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine?
The InChIKey is FQDGVFLBTVJYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrClN4O2/c21-14-5-10-18-17(11-14)19(12-3-8-16(9-4-12)26(27)28)24-25-20(23-18)13-1-6-15(22)7-2-13/h1-11H,(H,23,25).
What are the key properties of 7-bromo-2-(4-chlorophenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine?
7-bromo-2-(4-chlorophenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine has a molecular weight of 455.70 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(4-chlorophenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135408164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).