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

C12H14N4O3 — CID 2836616

IUPAC5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1c(N2CCCCCC2)ccc2nonc12
InChIInChI=1S/C12H14N4O3/c17-16(18)12-10(15-7-3-1-2-4-8-15)6-5-9-11(12)14-19-13-9/h5-6H,1-4,7-8H2
InChIKeyFHAHPNVKGPUQRX-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.51
Rot. Bonds2

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

5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole (PubChem CID 2836616) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole
PubChem CID2836616
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1c(N2CCCCCC2)ccc2nonc12
InChIInChI=1S/C12H14N4O3/c17-16(18)12-10(15-7-3-1-2-4-8-15)6-5-9-11(12)14-19-13-9/h5-6H,1-4,7-8H2
InChIKeyFHAHPNVKGPUQRX-UHFFFAOYSA-N
XLogP2.51
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.51
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'}

Analyze 5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-Methyl-1-piperazinyl)-7-nitro-2,1,3-benzoxadiazole 3-oxide
CID 42640
7-nitro-N-(benzyl)benzofurazan-4-amine
CID 87615
4-nitro-N-phenyl-2,1,3-benzoxadiazol-7-amine
CID 356301
N-methyl-7-nitro-N-phenyl-2,1,3-benzoxadiazol-4-amine
CID 2939673
7-(Morpholin-4-yl)-2,1,3-benzoxadiazol-4-amine
CID 1095027
4-Benzofurazanamine, N,N-dimethyl-7-nitro-
CID 15079
5-Nitro-1-phenyl-1H-benzotriazole
CID 259995
7-Piperidin-1-yl-2,1,3-benzoxadiazol-4-amine
CID 1095028
N-Methyl-7-nitro-2,1,3-benzoxadiazol-4-amine
CID 606532
N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2836648
2-[[4-(Azepan-1-yl)-7-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3950396
7-Nitro-N4-phenyl-2,1,3-benzoxadiazole-4,6-diamine
CID 6617300

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole?
The IUPAC name of 5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole (CID 2836616) is 5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole.
What is the SMILES notation for 5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole?
The canonical SMILES for 5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole is O=[N+]([O-])c1c(N2CCCCCC2)ccc2nonc12.
What is the InChIKey of 5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole?
The InChIKey is FHAHPNVKGPUQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c17-16(18)12-10(15-7-3-1-2-4-8-15)6-5-9-11(12)14-19-13-9/h5-6H,1-4,7-8H2.
What are the key properties of 5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole?
5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole has a molecular weight of 262.27 g/mol, XLogP of 2.51, 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)-4-nitro-2,1,3-benzoxadiazole is sourced from PubChem (CID 2836616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).