[(2S)-2-hydroxy-3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]propyl]-propan-2-ylazanium

C14H21N2O6+ — CID 7212522

IUPAC[(2S)-2-hydroxy-3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]propyl]-propan-2-ylazanium
SMILESCC(C)[NH2+]C[C@H](O)COc1cc([N+](=O)[O-])cc2c1OCCO2
InChIInChI=1S/C14H20N2O6/c1-9(2)15-7-11(17)8-22-13-6-10(16(18)19)5-12-14(13)21-4-3-20-12/h5-6,9,11,15,17H,3-4,7-8H2,1-2H3/p+1/t11-/m0/s1
InChIKeyLPKNBQXKQGCHTC-NSHDSACASA-O
MW313.33 g/mol
LogP0.08
Rot. Bonds7

About [(2S)-2-hydroxy-3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]propyl]-propan-2-ylazanium

[(2S)-2-hydroxy-3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]propyl]-propan-2-ylazanium (PubChem CID 7212522) has the molecular formula C14H21N2O6+ and a molecular weight of 313.33 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]propyl]-propan-2-ylazanium.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]propyl]-propan-2-ylazanium
PubChem CID7212522
Molecular FormulaC14H21N2O6+
Molecular Weight313.33 g/mol
Exact Mass313.14
IUPAC Name[(2S)-2-hydroxy-3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]propyl]-propan-2-ylazanium
SMILESCC(C)[NH2+]C[C@H](O)COc1cc([N+](=O)[O-])cc2c1OCCO2
InChIInChI=1S/C14H20N2O6/c1-9(2)15-7-11(17)8-22-13-6-10(16(18)19)5-12-14(13)21-4-3-20-12/h5-6,9,11,15,17H,3-4,7-8H2,1-2H3/p+1/t11-/m0/s1
InChIKeyLPKNBQXKQGCHTC-NSHDSACASA-O
XLogP0.08
TPSA107.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-2-hydroxy-3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]propyl]-propan-2-ylazanium with MolForge

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Related Compounds

[(2S)-3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 7372980
7-nitro-2,3-dihydro-1,4-benzodioxin-5-amine
CID 131563649
1-(2-bromo-5-nitrophenoxy)propan-2-ol
CID 103011922
7-nitro-4,10-dioxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 134327645
(2S)-1-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-3-(propan-2-ylamino)propan-2-ol
CID 7372981
1-(2-bromo-5-nitrophenoxy)butan-2-ol
CID 102977771
8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
CID 22636708
(2R)-1-(2-methyl-4-nitrophenoxy)propan-2-ol
CID 106933183
(4-methylpiperazin-1-yl)-(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 20544709
[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;methanol;oxalate
CID 139201155
1-(2,6-dichloro-4-nitrophenoxy)propan-2-ol
CID 65278078
(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylazanium chloride
CID 43834240

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]propyl]-propan-2-ylazanium?
The IUPAC name of [(2S)-2-hydroxy-3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]propyl]-propan-2-ylazanium (CID 7212522) is [(2S)-2-hydroxy-3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]propyl]-propan-2-ylazanium.
What is the SMILES notation for [(2S)-2-hydroxy-3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]propyl]-propan-2-ylazanium?
The canonical SMILES for [(2S)-2-hydroxy-3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]propyl]-propan-2-ylazanium is CC(C)[NH2+]C[C@H](O)COc1cc([N+](=O)[O-])cc2c1OCCO2.
What is the InChIKey of [(2S)-2-hydroxy-3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]propyl]-propan-2-ylazanium?
The InChIKey is LPKNBQXKQGCHTC-NSHDSACASA-O. The full InChI is InChI=1S/C14H20N2O6/c1-9(2)15-7-11(17)8-22-13-6-10(16(18)19)5-12-14(13)21-4-3-20-12/h5-6,9,11,15,17H,3-4,7-8H2,1-2H3/p+1/t11-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]propyl]-propan-2-ylazanium?
[(2S)-2-hydroxy-3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]propyl]-propan-2-ylazanium has a molecular weight of 313.33 g/mol, XLogP of 0.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]propyl]-propan-2-ylazanium is sourced from PubChem (CID 7212522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).