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

C12H14N4O3 — CID 2836642

IUPAC7-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1ccc(N2CCCCCC2)c2nonc12
InChIInChI=1S/C12H14N4O3/c17-16(18)10-6-5-9(11-12(10)14-19-13-11)15-7-3-1-2-4-8-15/h5-6H,1-4,7-8H2
InChIKeyQXXDTEHNGZLGFT-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.51
Rot. Bonds2

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

7-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole (PubChem CID 2836642) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 7-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name7-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole
PubChem CID2836642
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name7-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1ccc(N2CCCCCC2)c2nonc12
InChIInChI=1S/C12H14N4O3/c17-16(18)10-6-5-9(11-12(10)14-19-13-11)15-7-3-1-2-4-8-15/h5-6H,1-4,7-8H2
InChIKeyQXXDTEHNGZLGFT-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'}

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Frequently Asked Questions

What is the IUPAC name of 7-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole?
The IUPAC name of 7-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole (CID 2836642) is 7-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole.
What is the SMILES notation for 7-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole?
The canonical SMILES for 7-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole is O=[N+]([O-])c1ccc(N2CCCCCC2)c2nonc12.
What is the InChIKey of 7-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole?
The InChIKey is QXXDTEHNGZLGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c17-16(18)10-6-5-9(11-12(10)14-19-13-11)15-7-3-1-2-4-8-15/h5-6H,1-4,7-8H2.
What are the key properties of 7-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole?
7-(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 7-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole is sourced from PubChem (CID 2836642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).