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

C12H13N5O5 — CID 2836575

IUPAC4-(azepan-1-yl)-5,7-dinitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2nonc2c1N1CCCCCC1
InChIInChI=1S/C12H13N5O5/c18-16(19)8-7-9(17(20)21)12(11-10(8)13-22-14-11)15-5-3-1-2-4-6-15/h7H,1-6H2
InChIKeyVMJGZSSHFGKTQL-UHFFFAOYSA-N
MW307.27 g/mol
LogP2.42
Rot. Bonds3

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

4-(azepan-1-yl)-5,7-dinitro-2,1,3-benzoxadiazole (PubChem CID 2836575) has the molecular formula C12H13N5O5 and a molecular weight of 307.27 g/mol. Its IUPAC name is 4-(azepan-1-yl)-5,7-dinitro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-(azepan-1-yl)-5,7-dinitro-2,1,3-benzoxadiazole
PubChem CID2836575
Molecular FormulaC12H13N5O5
Molecular Weight307.27 g/mol
Exact Mass307.09
IUPAC Name4-(azepan-1-yl)-5,7-dinitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2nonc2c1N1CCCCCC1
InChIInChI=1S/C12H13N5O5/c18-16(19)8-7-9(17(20)21)12(11-10(8)13-22-14-11)15-5-3-1-2-4-6-15/h7H,1-6H2
InChIKeyVMJGZSSHFGKTQL-UHFFFAOYSA-N
XLogP2.42
TPSA128.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

4-[(2R)-2-methylpiperidin-1-yl]-5,7-dinitro-2,1,3-benzoxadiazole
CID 7427324
1-(4-bromo-2-methyl-6-nitrophenyl)piperidine
CID 151284245
5-(azepan-1-yl)-7-chloro-4-nitro-2,1,3-benzoxadiazole
CID 2772108
3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid
CID 12005642
1-(3,4-dimethyl-2,6-dinitrophenyl)piperidine
CID 12767694
2,4-dinitro-5-piperidin-1-ylaniline
CID 17352651
1-(2-bromo-3,4-difluoro-6-nitrophenyl)pyrrolidine
CID 168515363
N-tert-butyl-5,7-dinitro-2,1,3-benzoxadiazol-4-amine
CID 4564824
1-(2-bromo-3,4-dimethyl-6-nitrophenyl)pyrrolidine
CID 168513229
1-(5-chloro-2,4-dinitrophenyl)azepane
CID 2842391
4-methyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-ol
CID 80702708
4-chloro-6-nitro-7-pyrrolidin-1-yl-1,3-benzothiazol-2-amine
CID 50881378

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-5,7-dinitro-2,1,3-benzoxadiazole?
The IUPAC name of 4-(azepan-1-yl)-5,7-dinitro-2,1,3-benzoxadiazole (CID 2836575) is 4-(azepan-1-yl)-5,7-dinitro-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-(azepan-1-yl)-5,7-dinitro-2,1,3-benzoxadiazole?
The canonical SMILES for 4-(azepan-1-yl)-5,7-dinitro-2,1,3-benzoxadiazole is O=[N+]([O-])c1cc([N+](=O)[O-])c2nonc2c1N1CCCCCC1.
What is the InChIKey of 4-(azepan-1-yl)-5,7-dinitro-2,1,3-benzoxadiazole?
The InChIKey is VMJGZSSHFGKTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O5/c18-16(19)8-7-9(17(20)21)12(11-10(8)13-22-14-11)15-5-3-1-2-4-6-15/h7H,1-6H2.
What are the key properties of 4-(azepan-1-yl)-5,7-dinitro-2,1,3-benzoxadiazole?
4-(azepan-1-yl)-5,7-dinitro-2,1,3-benzoxadiazole has a molecular weight of 307.27 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-5,7-dinitro-2,1,3-benzoxadiazole is sourced from PubChem (CID 2836575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).