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

C15H21N5O4 — CID 24761424

IUPAC3-[[7-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
SMILESO=[N+]([O-])c1c(NCCCO)cc(N2CCCCCC2)c2nonc12
InChIInChI=1S/C15H21N5O4/c21-9-5-6-16-11-10-12(19-7-3-1-2-4-8-19)13-14(18-24-17-13)15(11)20(22)23/h10,16,21H,1-9H2
InChIKeyKYQCHNIFFASDSE-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.31
Rot. Bonds6

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

3-[[7-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol (PubChem CID 24761424) has the molecular formula C15H21N5O4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-[[7-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[7-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
PubChem CID24761424
Molecular FormulaC15H21N5O4
Molecular Weight335.36 g/mol
Exact Mass335.16
IUPAC Name3-[[7-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
SMILESO=[N+]([O-])c1c(NCCCO)cc(N2CCCCCC2)c2nonc12
InChIInChI=1S/C15H21N5O4/c21-9-5-6-16-11-10-12(19-7-3-1-2-4-8-19)13-14(18-24-17-13)15(11)20(22)23/h10,16,21H,1-9H2
InChIKeyKYQCHNIFFASDSE-UHFFFAOYSA-N
XLogP2.31
TPSA117.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-Methyl-7-nitro-2,1,3-benzoxadiazol-4-amine
CID 606532
2-[[4-(Azepan-1-yl)-7-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3950396
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
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
6-(N-(7-Nitrobenz-2-oxa-1,3-diazol-4-yl)amino)hexanoic acid
CID 139072
4-Nitro-7-piperazino-2,1,3-benzoxadiazole
CID 10586684
Ethanol, 2,2'-((7-nitro-4-benzofurazanyl)imino)bis-, oxide
CID 313582
2-[Methyl(4-nitro-7-piperidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]ethanol
CID 6617209

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol?
The IUPAC name of 3-[[7-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol (CID 24761424) is 3-[[7-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[7-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[7-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol is O=[N+]([O-])c1c(NCCCO)cc(N2CCCCCC2)c2nonc12.
What is the InChIKey of 3-[[7-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol?
The InChIKey is KYQCHNIFFASDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O4/c21-9-5-6-16-11-10-12(19-7-3-1-2-4-8-19)13-14(18-24-17-13)15(11)20(22)23/h10,16,21H,1-9H2.
What are the key properties of 3-[[7-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol?
3-[[7-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol has a molecular weight of 335.36 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol is sourced from PubChem (CID 24761424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).