1-hydroxypropan-2-yl nitrite

C3H7NO3 — CID 24744226

IUPAC1-hydroxypropan-2-yl nitrite
SMILESCC(CO)ON=O
InChIInChI=1S/C3H7NO3/c1-3(2-5)7-4-6/h3,5H,2H2,1H3
InChIKeyZXZWGJHOJDQRLA-UHFFFAOYSA-N
MW105.09 g/mol
LogP0.07
Rot. Bonds3

About 1-hydroxypropan-2-yl nitrite

1-hydroxypropan-2-yl nitrite (PubChem CID 24744226) has the molecular formula C3H7NO3 and a molecular weight of 105.09 g/mol. Its IUPAC name is 1-hydroxypropan-2-yl nitrite.

Molecular Properties

Compound Name1-hydroxypropan-2-yl nitrite
PubChem CID24744226
Molecular FormulaC3H7NO3
Molecular Weight105.09 g/mol
Exact Mass105.04
IUPAC Name1-hydroxypropan-2-yl nitrite
SMILESCC(CO)ON=O
InChIInChI=1S/C3H7NO3/c1-3(2-5)7-4-6/h3,5H,2H2,1H3
InChIKeyZXZWGJHOJDQRLA-UHFFFAOYSA-N
XLogP0.07
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.09
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hydroxypropan-2-yl nitrite?
The IUPAC name of 1-hydroxypropan-2-yl nitrite (CID 24744226) is 1-hydroxypropan-2-yl nitrite.
What is the SMILES notation for 1-hydroxypropan-2-yl nitrite?
The canonical SMILES for 1-hydroxypropan-2-yl nitrite is CC(CO)ON=O.
What is the InChIKey of 1-hydroxypropan-2-yl nitrite?
The InChIKey is ZXZWGJHOJDQRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO3/c1-3(2-5)7-4-6/h3,5H,2H2,1H3.
What are the key properties of 1-hydroxypropan-2-yl nitrite?
1-hydroxypropan-2-yl nitrite has a molecular weight of 105.09 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropan-2-yl nitrite is sourced from PubChem (CID 24744226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).