2-[[4-(azepan-1-yl)-7-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol

C14H19N5O4 — CID 3950396

IUPAC2-[[4-(azepan-1-yl)-7-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
SMILESO=[N+]([O-])c1cc(NCCO)c(N2CCCCCC2)c2nonc12
InChIInChI=1S/C14H19N5O4/c20-8-5-15-10-9-11(19(21)22)12-13(17-23-16-12)14(10)18-6-3-1-2-4-7-18/h9,15,20H,1-8H2
InChIKeyXIHTXJYAPZPOON-UHFFFAOYSA-N
MW321.34 g/mol
LogP1.92
Rot. Bonds5

About 2-[[4-(azepan-1-yl)-7-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol

2-[[4-(azepan-1-yl)-7-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol (PubChem CID 3950396) has the molecular formula C14H19N5O4 and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-[[4-(azepan-1-yl)-7-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-(azepan-1-yl)-7-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
PubChem CID3950396
Molecular FormulaC14H19N5O4
Molecular Weight321.34 g/mol
Exact Mass321.14
IUPAC Name2-[[4-(azepan-1-yl)-7-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
SMILESO=[N+]([O-])c1cc(NCCO)c(N2CCCCCC2)c2nonc12
InChIInChI=1S/C14H19N5O4/c20-8-5-15-10-9-11(19(21)22)12-13(17-23-16-12)14(10)18-6-3-1-2-4-7-18/h9,15,20H,1-8H2
InChIKeyXIHTXJYAPZPOON-UHFFFAOYSA-N
XLogP1.92
TPSA117.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.92
H-Bond Donors ≤ 52
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'}

Analyze 2-[[4-(azepan-1-yl)-7-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol 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

7-(Morpholin-4-yl)-2,1,3-benzoxadiazol-4-amine
CID 1095027
N-Methyl-7-nitro-2,1,3-benzoxadiazol-4-amine
CID 606532
Ethyl 4-{6-[(2-hydroxyethyl)amino]-7-nitro-2,1,3-benzoxadiazol-4-yl}piperazine-1-carboxylate
CID 5206473
2-[(7-{[3-(4-Methylpiperidin-1-yl)propyl]amino}-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]ethanol
CID 5211042
3-[(7-Azepan-1-yl-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol
CID 24761424
5-(Butylamino)-4-nitro-2,1,3-benzothiadiazole
CID 3476606
7-(Azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole
CID 2836642
2-{Methyl[7-(3-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino}ethanol
CID 4338403
4-Benzofurazanamine, 7-nitro-N-propyl-
CID 606440
4-Nitro-7-piperazino-2,1,3-benzoxadiazole
CID 10586684
2-[(7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]ethanol
CID 2772107
Benzofurazan, 4-(4-morpholinyl)-7-nitro-, 3-oxide
CID 313562

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(azepan-1-yl)-7-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
The IUPAC name of 2-[[4-(azepan-1-yl)-7-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol (CID 3950396) is 2-[[4-(azepan-1-yl)-7-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-(azepan-1-yl)-7-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
The canonical SMILES for 2-[[4-(azepan-1-yl)-7-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol is O=[N+]([O-])c1cc(NCCO)c(N2CCCCCC2)c2nonc12.
What is the InChIKey of 2-[[4-(azepan-1-yl)-7-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
The InChIKey is XIHTXJYAPZPOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O4/c20-8-5-15-10-9-11(19(21)22)12-13(17-23-16-12)14(10)18-6-3-1-2-4-7-18/h9,15,20H,1-8H2.
What are the key properties of 2-[[4-(azepan-1-yl)-7-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
2-[[4-(azepan-1-yl)-7-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol has a molecular weight of 321.34 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(azepan-1-yl)-7-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol is sourced from PubChem (CID 3950396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).