3-nitrosobutane-1,2,4-triol

C4H9NO4 — CID 89185145

IUPAC3-nitrosobutane-1,2,4-triol
SMILESO=NC(CO)C(O)CO
InChIInChI=1S/C4H9NO4/c6-1-3(5-9)4(8)2-7/h3-4,6-8H,1-2H2
InChIKeyKEHOFKUYLWEZEI-UHFFFAOYSA-N
MW135.12 g/mol
LogP-1.53
Rot. Bonds4

About 3-nitrosobutane-1,2,4-triol

3-nitrosobutane-1,2,4-triol (PubChem CID 89185145) has the molecular formula C4H9NO4 and a molecular weight of 135.12 g/mol. Its IUPAC name is 3-nitrosobutane-1,2,4-triol.

Molecular Properties

Compound Name3-nitrosobutane-1,2,4-triol
PubChem CID89185145
Molecular FormulaC4H9NO4
Molecular Weight135.12 g/mol
Exact Mass135.05
IUPAC Name3-nitrosobutane-1,2,4-triol
SMILESO=NC(CO)C(O)CO
InChIInChI=1S/C4H9NO4/c6-1-3(5-9)4(8)2-7/h3-4,6-8H,1-2H2
InChIKeyKEHOFKUYLWEZEI-UHFFFAOYSA-N
XLogP-1.53
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.12
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,4R,5S)-5-nitrosoheptane-1,2,3,4-tetrol
CID 163769371
2,6-dinitrosooctane-1,3,4,5-tetrol
CID 122468077
3-nitrosobutane-1,2-diol
CID 163873378
(2R,3S)-3-azidobutane-1,2,4-triol
CID 101049712
tris(nitric acid);4-nitrosoheptane-1,2,3-triol
CID 173297146
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2S,4S)-pentane-1,2,3,4,5-pentol
CID 139064085
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
(2S,3R)-butane-1,2,3,4-tetrol;sulfuric acid
CID 162332492
pentane-1,2,3-triol
CID 547785
(2S,3S)-pentane-1,2,3-triol
CID 11636797

Frequently Asked Questions

What is the IUPAC name of 3-nitrosobutane-1,2,4-triol?
The IUPAC name of 3-nitrosobutane-1,2,4-triol (CID 89185145) is 3-nitrosobutane-1,2,4-triol.
What is the SMILES notation for 3-nitrosobutane-1,2,4-triol?
The canonical SMILES for 3-nitrosobutane-1,2,4-triol is O=NC(CO)C(O)CO.
What is the InChIKey of 3-nitrosobutane-1,2,4-triol?
The InChIKey is KEHOFKUYLWEZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO4/c6-1-3(5-9)4(8)2-7/h3-4,6-8H,1-2H2.
What are the key properties of 3-nitrosobutane-1,2,4-triol?
3-nitrosobutane-1,2,4-triol has a molecular weight of 135.12 g/mol, XLogP of -1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrosobutane-1,2,4-triol is sourced from PubChem (CID 89185145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).