[(2S,3S)-3-hydroxybutan-2-yl] nitrate

C4H9NO4 — CID 131435010

IUPAC[(2S,3S)-3-hydroxybutan-2-yl] nitrate
SMILESC[C@H](O)[C@H](C)O[N+](=O)[O-]
InChIInChI=1S/C4H9NO4/c1-3(6)4(2)9-5(7)8/h3-4,6H,1-2H3/t3-,4-/m0/s1
InChIKeyCGFCSKMZZXPWEY-IMJSIDKUSA-N
MW135.12 g/mol
LogP-0.04
Rot. Bonds3

About [(2S,3S)-3-hydroxybutan-2-yl] nitrate

[(2S,3S)-3-hydroxybutan-2-yl] nitrate (PubChem CID 131435010) has the molecular formula C4H9NO4 and a molecular weight of 135.12 g/mol. Its IUPAC name is [(2S,3S)-3-hydroxybutan-2-yl] nitrate.

Molecular Properties

Compound Name[(2S,3S)-3-hydroxybutan-2-yl] nitrate
PubChem CID131435010
Molecular FormulaC4H9NO4
Molecular Weight135.12 g/mol
Exact Mass135.05
IUPAC Name[(2S,3S)-3-hydroxybutan-2-yl] nitrate
SMILESC[C@H](O)[C@H](C)O[N+](=O)[O-]
InChIInChI=1S/C4H9NO4/c1-3(6)4(2)9-5(7)8/h3-4,6H,1-2H3/t3-,4-/m0/s1
InChIKeyCGFCSKMZZXPWEY-IMJSIDKUSA-N
XLogP-0.04
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.12
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-nitrobutan-2-ol
CID 57132293
(2S)-3-methyl-2-nitrooxybutanoic acid
CID 59178206
magnesium;propan-2-ol;dinitrate
CID 172773063
(4-hydroxy-2,5-dioxohexan-3-yl) nitrate
CID 71446575
[(2R,4R)-4-nitrooxypentan-2-yl] nitrate;hydrate
CID 165359880
(3S)-3-methylsulfonyl-2-nitrooxybutanoic acid
CID 87311389
3-methylbutan-2-yl (3R)-3-nitrooxybutanoate
CID 59614851
3-methylbutan-2-yl (4R,5R)-4,5-dinitrooxyhexanoate
CID 59549886
copper 1-nitroethanol
CID 87244389
azane;1-nitroethanol
CID 88789428
(2S,3S)-2-methoxy-3-nitrobutane
CID 102061131
4-hydroxybutan-2-yl nitrate
CID 122699892

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-hydroxybutan-2-yl] nitrate?
The IUPAC name of [(2S,3S)-3-hydroxybutan-2-yl] nitrate (CID 131435010) is [(2S,3S)-3-hydroxybutan-2-yl] nitrate.
What is the SMILES notation for [(2S,3S)-3-hydroxybutan-2-yl] nitrate?
The canonical SMILES for [(2S,3S)-3-hydroxybutan-2-yl] nitrate is C[C@H](O)[C@H](C)O[N+](=O)[O-].
What is the InChIKey of [(2S,3S)-3-hydroxybutan-2-yl] nitrate?
The InChIKey is CGFCSKMZZXPWEY-IMJSIDKUSA-N. The full InChI is InChI=1S/C4H9NO4/c1-3(6)4(2)9-5(7)8/h3-4,6H,1-2H3/t3-,4-/m0/s1.
What are the key properties of [(2S,3S)-3-hydroxybutan-2-yl] nitrate?
[(2S,3S)-3-hydroxybutan-2-yl] nitrate has a molecular weight of 135.12 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-hydroxybutan-2-yl] nitrate is sourced from PubChem (CID 131435010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).