5-(azepan-1-yl)-7-chloro-4-nitro-2,1,3-benzoxadiazole

C12H13ClN4O3 — CID 2772108

IUPAC5-(azepan-1-yl)-7-chloro-4-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1c(N2CCCCCC2)cc(Cl)c2nonc12
InChIInChI=1S/C12H13ClN4O3/c13-8-7-9(16-5-3-1-2-4-6-16)12(17(18)19)11-10(8)14-20-15-11/h7H,1-6H2
InChIKeyKCAQWGCPKOACRC-UHFFFAOYSA-N
MW296.71 g/mol
LogP3.16
Rot. Bonds2

About 5-(azepan-1-yl)-7-chloro-4-nitro-2,1,3-benzoxadiazole

5-(azepan-1-yl)-7-chloro-4-nitro-2,1,3-benzoxadiazole (PubChem CID 2772108) has the molecular formula C12H13ClN4O3 and a molecular weight of 296.71 g/mol. Its IUPAC name is 5-(azepan-1-yl)-7-chloro-4-nitro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name5-(azepan-1-yl)-7-chloro-4-nitro-2,1,3-benzoxadiazole
PubChem CID2772108
Molecular FormulaC12H13ClN4O3
Molecular Weight296.71 g/mol
Exact Mass296.07
IUPAC Name5-(azepan-1-yl)-7-chloro-4-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1c(N2CCCCCC2)cc(Cl)c2nonc12
InChIInChI=1S/C12H13ClN4O3/c13-8-7-9(16-5-3-1-2-4-6-16)12(17(18)19)11-10(8)14-20-15-11/h7H,1-6H2
InChIKeyKCAQWGCPKOACRC-UHFFFAOYSA-N
XLogP3.16
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 53.16
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

7-(azepan-1-yl)-N-(2,5-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 4265216
2-[[5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile
CID 3528975
N-methyl-N-(1-methylpiperidin-4-yl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 3724954
7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-nitro-5-piperidin-1-yl-2,1,3-benzoxadiazole
CID 143161171
N-(5-bromo-2-pyridinyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 3826521
1-(5-chloro-2,4-dinitrophenyl)azepane
CID 2842391
4-nitro-1-oxido-5-piperidin-1-yl-2,1,3-benzoxadiazol-1-ium
CID 56695868
N-(4-methoxy-2-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 3782877
3-[(4-nitro-7-pyrrolidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol
CID 3567966
N-(5-methoxy-2-methyl-4-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 4312895
4-(azepan-1-yl)-5,7-dinitro-2,1,3-benzoxadiazole
CID 2836575
5-chloro-7-ethyl-4-nitro-2,1,3-benzoxadiazole
CID 143124181

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-7-chloro-4-nitro-2,1,3-benzoxadiazole?
The IUPAC name of 5-(azepan-1-yl)-7-chloro-4-nitro-2,1,3-benzoxadiazole (CID 2772108) is 5-(azepan-1-yl)-7-chloro-4-nitro-2,1,3-benzoxadiazole.
What is the SMILES notation for 5-(azepan-1-yl)-7-chloro-4-nitro-2,1,3-benzoxadiazole?
The canonical SMILES for 5-(azepan-1-yl)-7-chloro-4-nitro-2,1,3-benzoxadiazole is O=[N+]([O-])c1c(N2CCCCCC2)cc(Cl)c2nonc12.
What is the InChIKey of 5-(azepan-1-yl)-7-chloro-4-nitro-2,1,3-benzoxadiazole?
The InChIKey is KCAQWGCPKOACRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3/c13-8-7-9(16-5-3-1-2-4-6-16)12(17(18)19)11-10(8)14-20-15-11/h7H,1-6H2.
What are the key properties of 5-(azepan-1-yl)-7-chloro-4-nitro-2,1,3-benzoxadiazole?
5-(azepan-1-yl)-7-chloro-4-nitro-2,1,3-benzoxadiazole has a molecular weight of 296.71 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-7-chloro-4-nitro-2,1,3-benzoxadiazole is sourced from PubChem (CID 2772108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).