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

C13H17N5O4 — CID 3567966

IUPAC3-[(4-nitro-7-pyrrolidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol
SMILESO=[N+]([O-])c1c(NCCCO)cc(N2CCCC2)c2nonc12
InChIInChI=1S/C13H17N5O4/c19-7-3-4-14-9-8-10(17-5-1-2-6-17)11-12(16-22-15-11)13(9)18(20)21/h8,14,19H,1-7H2
InChIKeyRHAHBWFFGACJHV-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.53
Rot. Bonds6

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

3-[(4-nitro-7-pyrrolidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol (PubChem CID 3567966) has the molecular formula C13H17N5O4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 3-[(4-nitro-7-pyrrolidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(4-nitro-7-pyrrolidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol
PubChem CID3567966
Molecular FormulaC13H17N5O4
Molecular Weight307.31 g/mol
Exact Mass307.13
IUPAC Name3-[(4-nitro-7-pyrrolidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol
SMILESO=[N+]([O-])c1c(NCCCO)cc(N2CCCC2)c2nonc12
InChIInChI=1S/C13H17N5O4/c19-7-3-4-14-9-8-10(17-5-1-2-6-17)11-12(16-22-15-11)13(9)18(20)21/h8,14,19H,1-7H2
InChIKeyRHAHBWFFGACJHV-UHFFFAOYSA-N
XLogP1.53
TPSA117.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.53
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

ethyl 1-[5-(3-hydroxypropylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperidine-2-carboxylate
CID 3778997
3-[[7-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
CID 92697800
7-(azepan-1-yl)-N-(2,5-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 4265216
2-[[7-[3-(4-methylpiperidin-1-yl)propylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 5211042
3-[[7-(1,3-benzodioxol-5-ylmethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
CID 6617290
3-[[7-[4-(dimethylamino)anilino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
CID 3813441
5-(azepan-1-yl)-7-chloro-4-nitro-2,1,3-benzoxadiazole
CID 2772108
2-(2,4-dinitro-5-piperidin-1-ylanilino)ethanol
CID 2842390
2-[[7-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3555705
N-(4-methoxy-2-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 3782877
N-(3,4-dimethylphenyl)-7-(3-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3762525
N-(3,4-dimethylphenyl)-7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 7370850

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitro-7-pyrrolidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol?
The IUPAC name of 3-[(4-nitro-7-pyrrolidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol (CID 3567966) is 3-[(4-nitro-7-pyrrolidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(4-nitro-7-pyrrolidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(4-nitro-7-pyrrolidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol is O=[N+]([O-])c1c(NCCCO)cc(N2CCCC2)c2nonc12.
What is the InChIKey of 3-[(4-nitro-7-pyrrolidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol?
The InChIKey is RHAHBWFFGACJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4/c19-7-3-4-14-9-8-10(17-5-1-2-6-17)11-12(16-22-15-11)13(9)18(20)21/h8,14,19H,1-7H2.
What are the key properties of 3-[(4-nitro-7-pyrrolidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol?
3-[(4-nitro-7-pyrrolidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol has a molecular weight of 307.31 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitro-7-pyrrolidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol is sourced from PubChem (CID 3567966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).