1,3-dihydroxypropan-2-yl nitrite

C3H7NO4 — CID 10192565

IUPAC1,3-dihydroxypropan-2-yl nitrite
SMILESO=NOC(CO)CO
InChIInChI=1S/C3H7NO4/c5-1-3(2-6)8-4-7/h3,5-6H,1-2H2
InChIKeyKGRFTOSZFFTDRV-UHFFFAOYSA-N
MW121.09 g/mol
LogP-0.96
Rot. Bonds4

About 1,3-dihydroxypropan-2-yl nitrite

1,3-dihydroxypropan-2-yl nitrite (PubChem CID 10192565) has the molecular formula C3H7NO4 and a molecular weight of 121.09 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl nitrite.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl nitrite
PubChem CID10192565
Molecular FormulaC3H7NO4
Molecular Weight121.09 g/mol
Exact Mass121.04
IUPAC Name1,3-dihydroxypropan-2-yl nitrite
SMILESO=NOC(CO)CO
InChIInChI=1S/C3H7NO4/c5-1-3(2-6)8-4-7/h3,5-6H,1-2H2
InChIKeyKGRFTOSZFFTDRV-UHFFFAOYSA-N
XLogP-0.96
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.09
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl nitrite?
The IUPAC name of 1,3-dihydroxypropan-2-yl nitrite (CID 10192565) is 1,3-dihydroxypropan-2-yl nitrite.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl nitrite?
The canonical SMILES for 1,3-dihydroxypropan-2-yl nitrite is O=NOC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl nitrite?
The InChIKey is KGRFTOSZFFTDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO4/c5-1-3(2-6)8-4-7/h3,5-6H,1-2H2.
What are the key properties of 1,3-dihydroxypropan-2-yl nitrite?
1,3-dihydroxypropan-2-yl nitrite has a molecular weight of 121.09 g/mol, XLogP of -0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl nitrite is sourced from PubChem (CID 10192565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).