2-(1-nitropropan-2-yloxy)propane-1,3-diol

C6H13NO5 — CID 163417305

IUPAC2-(1-nitropropan-2-yloxy)propane-1,3-diol
SMILESCC(C[N+](=O)[O-])OC(CO)CO
InChIInChI=1S/C6H13NO5/c1-5(2-7(10)11)12-6(3-8)4-9/h5-6,8-9H,2-4H2,1H3
InChIKeyAFNONSAPYOABLR-UHFFFAOYSA-N
MW179.17 g/mol
LogP-0.98
Rot. Bonds6

About 2-(1-nitropropan-2-yloxy)propane-1,3-diol

2-(1-nitropropan-2-yloxy)propane-1,3-diol (PubChem CID 163417305) has the molecular formula C6H13NO5 and a molecular weight of 179.17 g/mol. Its IUPAC name is 2-(1-nitropropan-2-yloxy)propane-1,3-diol.

Molecular Properties

Compound Name2-(1-nitropropan-2-yloxy)propane-1,3-diol
PubChem CID163417305
Molecular FormulaC6H13NO5
Molecular Weight179.17 g/mol
Exact Mass179.08
IUPAC Name2-(1-nitropropan-2-yloxy)propane-1,3-diol
SMILESCC(C[N+](=O)[O-])OC(CO)CO
InChIInChI=1S/C6H13NO5/c1-5(2-7(10)11)12-6(3-8)4-9/h5-6,8-9H,2-4H2,1H3
InChIKeyAFNONSAPYOABLR-UHFFFAOYSA-N
XLogP-0.98
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1-hydroxypropan-2-yloxy)propane-1,3-diol
CID 54551679
azane;1,3-dihydroxypropan-2-yl nitrate
CID 139485194
1-nitrobutan-2-yl nitrate
CID 18714867
1,3-dihydroxypropan-2-yl nitrate;nitric acid
CID 174772297
dimethoxy-(1-nitropropan-2-yloxy)-sulfanylidene-λ5-phosphane
CID 86583215
propane-1,2-diol;yttrium(3+);trinitrate
CID 172735884
sodium;propane-1,2-diol;nitrate
CID 174898627
2-(1-nitrooxypropan-2-yloxy)propyl nitrate
CID 142775716
2-butan-2-yloxy-3,3-dimethyl-1-nitrobutane
CID 10631984
4-hydroxybutan-2-yl nitrate
CID 122699892
(2S)-2-bromopropan-1-ol;nitric acid
CID 71377270
(2S)-3-methyl-1-nitrobutan-2-amine
CID 162022733

Frequently Asked Questions

What is the IUPAC name of 2-(1-nitropropan-2-yloxy)propane-1,3-diol?
The IUPAC name of 2-(1-nitropropan-2-yloxy)propane-1,3-diol (CID 163417305) is 2-(1-nitropropan-2-yloxy)propane-1,3-diol.
What is the SMILES notation for 2-(1-nitropropan-2-yloxy)propane-1,3-diol?
The canonical SMILES for 2-(1-nitropropan-2-yloxy)propane-1,3-diol is CC(C[N+](=O)[O-])OC(CO)CO.
What is the InChIKey of 2-(1-nitropropan-2-yloxy)propane-1,3-diol?
The InChIKey is AFNONSAPYOABLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO5/c1-5(2-7(10)11)12-6(3-8)4-9/h5-6,8-9H,2-4H2,1H3.
What are the key properties of 2-(1-nitropropan-2-yloxy)propane-1,3-diol?
2-(1-nitropropan-2-yloxy)propane-1,3-diol has a molecular weight of 179.17 g/mol, XLogP of -0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-nitropropan-2-yloxy)propane-1,3-diol is sourced from PubChem (CID 163417305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).