methanol;1-nitropropane-1,2,3-triol

C4H11NO6 — CID 159478101

IUPACmethanol;1-nitropropane-1,2,3-triol
SMILESCO.O=[N+]([O-])C(O)C(O)CO
InChIInChI=1S/C3H7NO5.CH4O/c5-1-2(6)3(7)4(8)9;1-2/h2-3,5-7H,1H2;2H,1H3
InChIKeyLWQKOZIFTBCAAC-UHFFFAOYSA-N
MW169.13 g/mol
LogP-2.46
Rot. Bonds3

About methanol;1-nitropropane-1,2,3-triol

methanol;1-nitropropane-1,2,3-triol (PubChem CID 159478101) has the molecular formula C4H11NO6 and a molecular weight of 169.13 g/mol. Its IUPAC name is methanol;1-nitropropane-1,2,3-triol.

Molecular Properties

Compound Namemethanol;1-nitropropane-1,2,3-triol
PubChem CID159478101
Molecular FormulaC4H11NO6
Molecular Weight169.13 g/mol
Exact Mass169.06
IUPAC Namemethanol;1-nitropropane-1,2,3-triol
SMILESCO.O=[N+]([O-])C(O)C(O)CO
InChIInChI=1S/C3H7NO5.CH4O/c5-1-2(6)3(7)4(8)9;1-2/h2-3,5-7H,1H2;2H,1H3
InChIKeyLWQKOZIFTBCAAC-UHFFFAOYSA-N
XLogP-2.46
TPSA124.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.13
LogP ≤ 5-2.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

λ2-plumbane;1-nitropropane-1,2,3-triol
CID 174607017
1-nitropropane-1,2,3-triol;toluene
CID 158460335
2-bromo-1-nitropropane-1,3-diol
CID 22119338
sodium;propane-1,2-diol;nitrate
CID 174898627
propane-1,2-diol;yttrium(3+);trinitrate
CID 172735884
[(2R,3S)-2,3,4-trihydroxybutyl] nitrate
CID 142732843
hexane-1,2,3,4,5,6-hexol;methanol
CID 174767977
(2S,3R,4R)-2,3,4,5-tetrahydroxy-1-nitropentan-1-one
CID 154114612
butane-1,2-diol;bis(nitric acid)
CID 86200178
pentane-1,2,3-triol
CID 547785
(2S,3S)-pentane-1,2,3-triol
CID 11636797
azane;1-nitroethanol
CID 88789428

Frequently Asked Questions

What is the IUPAC name of methanol;1-nitropropane-1,2,3-triol?
The IUPAC name of methanol;1-nitropropane-1,2,3-triol (CID 159478101) is methanol;1-nitropropane-1,2,3-triol.
What is the SMILES notation for methanol;1-nitropropane-1,2,3-triol?
The canonical SMILES for methanol;1-nitropropane-1,2,3-triol is CO.O=[N+]([O-])C(O)C(O)CO.
What is the InChIKey of methanol;1-nitropropane-1,2,3-triol?
The InChIKey is LWQKOZIFTBCAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO5.CH4O/c5-1-2(6)3(7)4(8)9;1-2/h2-3,5-7H,1H2;2H,1H3.
What are the key properties of methanol;1-nitropropane-1,2,3-triol?
methanol;1-nitropropane-1,2,3-triol has a molecular weight of 169.13 g/mol, XLogP of -2.46, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;1-nitropropane-1,2,3-triol is sourced from PubChem (CID 159478101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).