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

C20H13BrN4O2 — CID 135417486

IUPAC7-bromo-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine
SMILESO=[N+]([O-])c1ccc(C2=NNC(c3ccccc3)=Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C20H13BrN4O2/c21-15-8-11-18-17(12-15)19(13-6-9-16(10-7-13)25(26)27)23-24-20(22-18)14-4-2-1-3-5-14/h1-12H,(H,22,24)
InChIKeyPVDVWXUACDYFJW-UHFFFAOYSA-N
MW421.25 g/mol
LogP4.79
Rot. Bonds3

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

7-bromo-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine (PubChem CID 135417486) has the molecular formula C20H13BrN4O2 and a molecular weight of 421.25 g/mol. Its IUPAC name is 7-bromo-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-bromo-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine
PubChem CID135417486
Molecular FormulaC20H13BrN4O2
Molecular Weight421.25 g/mol
Exact Mass420.02
IUPAC Name7-bromo-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine
SMILESO=[N+]([O-])c1ccc(C2=NNC(c3ccccc3)=Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C20H13BrN4O2/c21-15-8-11-18-17(12-15)19(13-6-9-16(10-7-13)25(26)27)23-24-20(22-18)14-4-2-1-3-5-14/h1-12H,(H,22,24)
InChIKeyPVDVWXUACDYFJW-UHFFFAOYSA-N
XLogP4.79
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 54.79
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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Related Compounds

2-(4-bromophenyl)-7-fluoro-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
CID 135398952
7-ethyl-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine
CID 135481624
7-bromo-2-phenyl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135426028
2-(4-methoxyphenyl)-7-methyl-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
CID 135425623
2-(4-fluorophenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
CID 135425635
2-(4-ethoxyphenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
CID 135470981
2-(4-ethylphenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
CID 135471017
2-(4-methoxyphenyl)-5-(4-nitrophenyl)-7-propan-2-yl-3H-1,3,4-benzotriazepine
CID 135489974
2-(4-bromophenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425840
7-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepine
CID 135425560
2-(4-tert-butylphenyl)-5-(4-nitrophenyl)-3H-benzo[i][1,3,4]benzotriazepine
CID 135408175
2-(4-bromophenyl)-7-ethoxy-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135425943

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-bromo-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine (CID 135417486) is 7-bromo-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-bromo-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-bromo-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine is O=[N+]([O-])c1ccc(C2=NNC(c3ccccc3)=Nc3ccc(Br)cc32)cc1.
What is the InChIKey of 7-bromo-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine?
The InChIKey is PVDVWXUACDYFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN4O2/c21-15-8-11-18-17(12-15)19(13-6-9-16(10-7-13)25(26)27)23-24-20(22-18)14-4-2-1-3-5-14/h1-12H,(H,22,24).
What are the key properties of 7-bromo-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine?
7-bromo-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine has a molecular weight of 421.25 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135417486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).