(2S)-3-(2,4,6-trinitrophenoxy)propane-1,2-diol

C9H9N3O9 — CID 98526993

IUPAC(2S)-3-(2,4,6-trinitrophenoxy)propane-1,2-diol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(OC[C@@H](O)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9N3O9/c13-3-6(14)4-21-9-7(11(17)18)1-5(10(15)16)2-8(9)12(19)20/h1-2,6,13-14H,3-4H2/t6-/m0/s1
InChIKeyLEEUBRSBSFSCOR-LURJTMIESA-N
MW303.18 g/mol
LogP0.14
Rot. Bonds7

About (2S)-3-(2,4,6-trinitrophenoxy)propane-1,2-diol

(2S)-3-(2,4,6-trinitrophenoxy)propane-1,2-diol (PubChem CID 98526993) has the molecular formula C9H9N3O9 and a molecular weight of 303.18 g/mol. Its IUPAC name is (2S)-3-(2,4,6-trinitrophenoxy)propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-(2,4,6-trinitrophenoxy)propane-1,2-diol
PubChem CID98526993
Molecular FormulaC9H9N3O9
Molecular Weight303.18 g/mol
Exact Mass303.03
IUPAC Name(2S)-3-(2,4,6-trinitrophenoxy)propane-1,2-diol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(OC[C@@H](O)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9N3O9/c13-3-6(14)4-21-9-7(11(17)18)1-5(10(15)16)2-8(9)12(19)20/h1-2,6,13-14H,3-4H2/t6-/m0/s1
InChIKeyLEEUBRSBSFSCOR-LURJTMIESA-N
XLogP0.14
TPSA179.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-1,3,5-trinitrobenzene
CID 13463049
3-[4-nitro-3-(trifluoromethyl)phenoxy]propane-1,2-diol
CID 69454112
(2R)-3-(2-methyl-3-nitrophenoxy)propane-1,2-diol
CID 13192797
3-[2-(methylaminomethyl)-4-nitrophenoxy]propane-1,2-diol
CID 82849676
1-amino-3-(2,4-dimethyl-6-nitrophenoxy)propan-2-ol
CID 59762030
3-(8-nitroquinolin-5-yl)oxypropane-1,2-diol
CID 116525665
1-(2,6-dichloro-4-nitrophenoxy)propan-2-ol
CID 65278078
1-azido-3-(2,4-dinitrophenoxy)propan-2-ol
CID 134846797
[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]phosphonic acid
CID 22763290
3-[(3-nitrophenyl)methoxy]propane-1,2-diol
CID 56629531
1-(tert-butylamino)-3-(2,6-dichloro-4-nitrophenoxy)propan-2-ol
CID 115476077
2-[3-(difluoromethyl)-4-(2,3-dihydroxypropoxy)-2-methyl-5-nitroanilino]benzoic acid
CID 88822775

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,4,6-trinitrophenoxy)propane-1,2-diol?
The IUPAC name of (2S)-3-(2,4,6-trinitrophenoxy)propane-1,2-diol (CID 98526993) is (2S)-3-(2,4,6-trinitrophenoxy)propane-1,2-diol.
What is the SMILES notation for (2S)-3-(2,4,6-trinitrophenoxy)propane-1,2-diol?
The canonical SMILES for (2S)-3-(2,4,6-trinitrophenoxy)propane-1,2-diol is O=[N+]([O-])c1cc([N+](=O)[O-])c(OC[C@@H](O)CO)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-3-(2,4,6-trinitrophenoxy)propane-1,2-diol?
The InChIKey is LEEUBRSBSFSCOR-LURJTMIESA-N. The full InChI is InChI=1S/C9H9N3O9/c13-3-6(14)4-21-9-7(11(17)18)1-5(10(15)16)2-8(9)12(19)20/h1-2,6,13-14H,3-4H2/t6-/m0/s1.
What are the key properties of (2S)-3-(2,4,6-trinitrophenoxy)propane-1,2-diol?
(2S)-3-(2,4,6-trinitrophenoxy)propane-1,2-diol has a molecular weight of 303.18 g/mol, XLogP of 0.14, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,4,6-trinitrophenoxy)propane-1,2-diol is sourced from PubChem (CID 98526993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).