3-nitrosobutane-1,2-diol

C4H9NO3 — CID 163873378

IUPAC3-nitrosobutane-1,2-diol
SMILESCC(N=O)C(O)CO
InChIInChI=1S/C4H9NO3/c1-3(5-8)4(7)2-6/h3-4,6-7H,2H2,1H3
InChIKeyPMTQFRZLKHDIKY-UHFFFAOYSA-N
MW119.12 g/mol
LogP-0.51
Rot. Bonds3

About 3-nitrosobutane-1,2-diol

3-nitrosobutane-1,2-diol (PubChem CID 163873378) has the molecular formula C4H9NO3 and a molecular weight of 119.12 g/mol. Its IUPAC name is 3-nitrosobutane-1,2-diol.

Molecular Properties

Compound Name3-nitrosobutane-1,2-diol
PubChem CID163873378
Molecular FormulaC4H9NO3
Molecular Weight119.12 g/mol
Exact Mass119.06
IUPAC Name3-nitrosobutane-1,2-diol
SMILESCC(N=O)C(O)CO
InChIInChI=1S/C4H9NO3/c1-3(5-8)4(7)2-6/h3-4,6-7H,2H2,1H3
InChIKeyPMTQFRZLKHDIKY-UHFFFAOYSA-N
XLogP-0.51
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.12
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-nitrosopentan-3-ol
CID 88945091
(3S)-3-nitrosobutan-2-ol
CID 163745511
3-nitrosobutane-1,2,4-triol
CID 89185145
(2R,3R)-butane-1,2,3-triol
CID 6398419
(2R,3S,4R,5S)-5-nitrosoheptane-1,2,3,4-tetrol
CID 163769371
bis((2R,3R)-butane-1,2,3,4-tetrol);1-sulfanylethanol
CID 161456248
(2S,3S)-3-methylbutane-1,2,4-triol
CID 10877097
3-methylselanylbutane-1,2-diol
CID 176907957
sodium;propane-1,2-diol;nitrite
CID 158616438
(2R,3R)-3-aminobutane-1,2-diol
CID 14325608
3-methylbutane-1,2-diol;propane
CID 87383548
(3R,4R)-pentane-1,2,3,4-tetrol
CID 89370817

Frequently Asked Questions

What is the IUPAC name of 3-nitrosobutane-1,2-diol?
The IUPAC name of 3-nitrosobutane-1,2-diol (CID 163873378) is 3-nitrosobutane-1,2-diol.
What is the SMILES notation for 3-nitrosobutane-1,2-diol?
The canonical SMILES for 3-nitrosobutane-1,2-diol is CC(N=O)C(O)CO.
What is the InChIKey of 3-nitrosobutane-1,2-diol?
The InChIKey is PMTQFRZLKHDIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO3/c1-3(5-8)4(7)2-6/h3-4,6-7H,2H2,1H3.
What are the key properties of 3-nitrosobutane-1,2-diol?
3-nitrosobutane-1,2-diol has a molecular weight of 119.12 g/mol, XLogP of -0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrosobutane-1,2-diol is sourced from PubChem (CID 163873378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).