4-(azepan-1-yl)-7-bromo-5-nitro-2,1,3-benzothiadiazole

C12H13BrN4O2S — CID 5155979

IUPAC4-(azepan-1-yl)-7-bromo-5-nitro-2,1,3-benzothiadiazole
SMILESO=[N+]([O-])c1cc(Br)c2nsnc2c1N1CCCCCC1
InChIInChI=1S/C12H13BrN4O2S/c13-8-7-9(17(18)19)12(11-10(8)14-20-15-11)16-5-3-1-2-4-6-16/h7H,1-6H2
InChIKeyVZLISHMUSVVYDP-UHFFFAOYSA-N
MW357.23 g/mol
LogP3.74
Rot. Bonds2

About 4-(azepan-1-yl)-7-bromo-5-nitro-2,1,3-benzothiadiazole

4-(azepan-1-yl)-7-bromo-5-nitro-2,1,3-benzothiadiazole (PubChem CID 5155979) has the molecular formula C12H13BrN4O2S and a molecular weight of 357.23 g/mol. Its IUPAC name is 4-(azepan-1-yl)-7-bromo-5-nitro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-(azepan-1-yl)-7-bromo-5-nitro-2,1,3-benzothiadiazole
PubChem CID5155979
Molecular FormulaC12H13BrN4O2S
Molecular Weight357.23 g/mol
Exact Mass355.99
IUPAC Name4-(azepan-1-yl)-7-bromo-5-nitro-2,1,3-benzothiadiazole
SMILESO=[N+]([O-])c1cc(Br)c2nsnc2c1N1CCCCCC1
InChIInChI=1S/C12H13BrN4O2S/c13-8-7-9(17(18)19)12(11-10(8)14-20-15-11)16-5-3-1-2-4-6-16/h7H,1-6H2
InChIKeyVZLISHMUSVVYDP-UHFFFAOYSA-N
XLogP3.74
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

AK-778/37151021
CID 2868607
7-(Azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole
CID 2836642
7-Azepan-1-yl-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 24043409
7-Bromo-5-nitro-4-piperidylbenzo[c]1,2,5-thiadiazole
CID 2940064
4-Bromo-6-pyrrolidino-2,1,3-benzoxadiazole
CID 129749216
4-Bromo-6-piperidino-2,1,3-benzoxadiazole
CID 129749490
7-(Azepan-1-yl)-4-nitro-1-oxo-2,1lambda~5~,3-benzoxadiazole
CID 313575
5-(Azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole
CID 2836616
N6-(4-Bromophenyl)-N4,N4-dimethyl-7-nitro-2,1,3-benzoxadiazole-4,6-diamine
CID 2937793
N6-(4-Bromophenyl)-N4-ethyl-7-nitro-2,1,3-benzoxadiazole-4,6-diamine
CID 2939202
7-Bromo-5-nitrobenzo[c]1,2,5-thiadiazole-4-ylamine
CID 3128013
N6-(4-Bromophenyl)-N4,N4-diethyl-7-nitro-2,1,3-benzoxadiazole-4,6-diamine
CID 6615201

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-7-bromo-5-nitro-2,1,3-benzothiadiazole?
The IUPAC name of 4-(azepan-1-yl)-7-bromo-5-nitro-2,1,3-benzothiadiazole (CID 5155979) is 4-(azepan-1-yl)-7-bromo-5-nitro-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-(azepan-1-yl)-7-bromo-5-nitro-2,1,3-benzothiadiazole?
The canonical SMILES for 4-(azepan-1-yl)-7-bromo-5-nitro-2,1,3-benzothiadiazole is O=[N+]([O-])c1cc(Br)c2nsnc2c1N1CCCCCC1.
What is the InChIKey of 4-(azepan-1-yl)-7-bromo-5-nitro-2,1,3-benzothiadiazole?
The InChIKey is VZLISHMUSVVYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2S/c13-8-7-9(17(18)19)12(11-10(8)14-20-15-11)16-5-3-1-2-4-6-16/h7H,1-6H2.
What are the key properties of 4-(azepan-1-yl)-7-bromo-5-nitro-2,1,3-benzothiadiazole?
4-(azepan-1-yl)-7-bromo-5-nitro-2,1,3-benzothiadiazole has a molecular weight of 357.23 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-7-bromo-5-nitro-2,1,3-benzothiadiazole is sourced from PubChem (CID 5155979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).