(3S)-3-nitrosobutan-2-ol

C4H9NO2 — CID 163745511

IUPAC(3S)-3-nitrosobutan-2-ol
SMILESCC(O)[C@H](C)N=O
InChIInChI=1S/C4H9NO2/c1-3(5-7)4(2)6/h3-4,6H,1-2H3/t3-,4?/m0/s1
InChIKeyLLNBYWVYUUHGCG-WUCPZUCCSA-N
MW103.12 g/mol
LogP0.52
Rot. Bonds2

About (3S)-3-nitrosobutan-2-ol

(3S)-3-nitrosobutan-2-ol (PubChem CID 163745511) has the molecular formula C4H9NO2 and a molecular weight of 103.12 g/mol. Its IUPAC name is (3S)-3-nitrosobutan-2-ol.

Molecular Properties

Compound Name(3S)-3-nitrosobutan-2-ol
PubChem CID163745511
Molecular FormulaC4H9NO2
Molecular Weight103.12 g/mol
Exact Mass103.06
IUPAC Name(3S)-3-nitrosobutan-2-ol
SMILESCC(O)[C@H](C)N=O
InChIInChI=1S/C4H9NO2/c1-3(5-7)4(2)6/h3-4,6H,1-2H3/t3-,4?/m0/s1
InChIKeyLLNBYWVYUUHGCG-WUCPZUCCSA-N
XLogP0.52
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.12
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-nitrosobutane-1,2-diol
CID 163873378
2-nitrosopentan-3-ol
CID 88945091
nitrosomethanediol
CID 142787686
(2R,3R)-butane-2,3-diol;(2R,3S)-butane-2,3-diol
CID 161487042
sodium (2S,3R)-3-hydroxy-2-nitrosobutanoate
CID 141437494
CID 134994075
CID 134994075
butane-2,3-diol;propan-2-ol
CID 88653918
gold;platinum;pentakis(propan-2-ol)
CID 171063749
1-nitrosoethanethiol
CID 173133459
CID 173497678
CID 173497678
butane-2,3-diol;dioxoosmium
CID 58655346
(5R)-5-hydroxy-6-methyl-7-nitroso-4-sulfanyloct-1-en-3-one
CID 89390588

Frequently Asked Questions

What is the IUPAC name of (3S)-3-nitrosobutan-2-ol?
The IUPAC name of (3S)-3-nitrosobutan-2-ol (CID 163745511) is (3S)-3-nitrosobutan-2-ol.
What is the SMILES notation for (3S)-3-nitrosobutan-2-ol?
The canonical SMILES for (3S)-3-nitrosobutan-2-ol is CC(O)[C@H](C)N=O.
What is the InChIKey of (3S)-3-nitrosobutan-2-ol?
The InChIKey is LLNBYWVYUUHGCG-WUCPZUCCSA-N. The full InChI is InChI=1S/C4H9NO2/c1-3(5-7)4(2)6/h3-4,6H,1-2H3/t3-,4?/m0/s1.
What are the key properties of (3S)-3-nitrosobutan-2-ol?
(3S)-3-nitrosobutan-2-ol has a molecular weight of 103.12 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-nitrosobutan-2-ol is sourced from PubChem (CID 163745511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).