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

C17H17N5O6 — CID 6617290

IUPAC3-[[7-(1,3-benzodioxol-5-ylmethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
SMILESO=[N+]([O-])c1c(NCCCO)cc(NCc2ccc3c(c2)OCO3)c2nonc12
InChIInChI=1S/C17H17N5O6/c23-5-1-4-18-12-7-11(15-16(21-28-20-15)17(12)22(24)25)19-8-10-2-3-13-14(6-10)27-9-26-13/h2-3,6-7,18-19,23H,1,4-5,8-9H2
InChIKeyBPVGWOLZPWDTOL-UHFFFAOYSA-N
MW387.35 g/mol
LogP2.27
Rot. Bonds8

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

3-[[7-(1,3-benzodioxol-5-ylmethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol (PubChem CID 6617290) has the molecular formula C17H17N5O6 and a molecular weight of 387.35 g/mol. Its IUPAC name is 3-[[7-(1,3-benzodioxol-5-ylmethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[7-(1,3-benzodioxol-5-ylmethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
PubChem CID6617290
Molecular FormulaC17H17N5O6
Molecular Weight387.35 g/mol
Exact Mass387.12
IUPAC Name3-[[7-(1,3-benzodioxol-5-ylmethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
SMILESO=[N+]([O-])c1c(NCCCO)cc(NCc2ccc3c(c2)OCO3)c2nonc12
InChIInChI=1S/C17H17N5O6/c23-5-1-4-18-12-7-11(15-16(21-28-20-15)17(12)22(24)25)19-8-10-2-3-13-14(6-10)27-9-26-13/h2-3,6-7,18-19,23H,1,4-5,8-9H2
InChIKeyBPVGWOLZPWDTOL-UHFFFAOYSA-N
XLogP2.27
TPSA144.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

3-[[7-[4-(dimethylamino)anilino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
CID 3813441
7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3612883
3-[(4-nitro-7-pyrrolidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol
CID 3567966
2-[[7-[3-(4-methylpiperidin-1-yl)propylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 5211042
2-[[7-(2,1,3-benzoxadiazol-4-ylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3465839
2-[[7-(dibenzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3765436
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-nitropyrazol-3-amine
CID 103079898
N-(1,3-benzodioxol-5-ylmethyl)-3-nitropyridin-1-ium-2-amine
CID 9196194
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
[4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone
CID 4780108
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23481038
5-N,7-N-dibenzyl-7-N-methyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 3757555

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(1,3-benzodioxol-5-ylmethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol?
The IUPAC name of 3-[[7-(1,3-benzodioxol-5-ylmethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol (CID 6617290) is 3-[[7-(1,3-benzodioxol-5-ylmethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[7-(1,3-benzodioxol-5-ylmethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[7-(1,3-benzodioxol-5-ylmethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol is O=[N+]([O-])c1c(NCCCO)cc(NCc2ccc3c(c2)OCO3)c2nonc12.
What is the InChIKey of 3-[[7-(1,3-benzodioxol-5-ylmethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol?
The InChIKey is BPVGWOLZPWDTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O6/c23-5-1-4-18-12-7-11(15-16(21-28-20-15)17(12)22(24)25)19-8-10-2-3-13-14(6-10)27-9-26-13/h2-3,6-7,18-19,23H,1,4-5,8-9H2.
What are the key properties of 3-[[7-(1,3-benzodioxol-5-ylmethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol?
3-[[7-(1,3-benzodioxol-5-ylmethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol has a molecular weight of 387.35 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(1,3-benzodioxol-5-ylmethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol is sourced from PubChem (CID 6617290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).