(2S,3S)-2-methyl-2-nitrobutane-1,3-diol

C5H11NO4 — CID 88645291

IUPAC(2S,3S)-2-methyl-2-nitrobutane-1,3-diol
SMILESC[C@H](O)[C@](C)(CO)[N+](=O)[O-]
InChIInChI=1S/C5H11NO4/c1-4(8)5(2,3-7)6(9)10/h4,7-8H,3H2,1-2H3/t4-,5-/m0/s1
InChIKeyXHGAKPIRHXKXDC-WHFBIAKZSA-N
MW149.15 g/mol
LogP-0.61
Rot. Bonds3

About (2S,3S)-2-methyl-2-nitrobutane-1,3-diol

(2S,3S)-2-methyl-2-nitrobutane-1,3-diol (PubChem CID 88645291) has the molecular formula C5H11NO4 and a molecular weight of 149.15 g/mol. Its IUPAC name is (2S,3S)-2-methyl-2-nitrobutane-1,3-diol.

Molecular Properties

Compound Name(2S,3S)-2-methyl-2-nitrobutane-1,3-diol
PubChem CID88645291
Molecular FormulaC5H11NO4
Molecular Weight149.15 g/mol
Exact Mass149.07
IUPAC Name(2S,3S)-2-methyl-2-nitrobutane-1,3-diol
SMILESC[C@H](O)[C@](C)(CO)[N+](=O)[O-]
InChIInChI=1S/C5H11NO4/c1-4(8)5(2,3-7)6(9)10/h4,7-8H,3H2,1-2H3/t4-,5-/m0/s1
InChIKeyXHGAKPIRHXKXDC-WHFBIAKZSA-N
XLogP-0.61
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
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
4-methyl-4-nitropentan-2-ol
CID 12028005
3,3-dimethyl-4-nitropentan-1-ol
CID 118212610
2-(2-methylpropyl)-2-nitropropane-1,3-diol
CID 2783847
2-(4-methyl-2-nitropentan-2-yl)propanedioic acid
CID 140808109
azane;1-nitroethanol
CID 88789428
copper 1-nitroethanol
CID 87244389
2-nitropropane-1,1,2-triol
CID 174858439
sodium;propane-1,2-diol;nitrate
CID 174898627
propane-1,2-diol;yttrium(3+);trinitrate
CID 172735884
(3S,4S,5R)-5-hydroxy-4-methoxy-3-methyl-3-nitrohexanal
CID 101194823
(3S,4R,5S)-5-hydroxy-4-methoxy-3-methyl-3-nitrohexanal
CID 5461036

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-2-nitrobutane-1,3-diol?
The IUPAC name of (2S,3S)-2-methyl-2-nitrobutane-1,3-diol (CID 88645291) is (2S,3S)-2-methyl-2-nitrobutane-1,3-diol.
What is the SMILES notation for (2S,3S)-2-methyl-2-nitrobutane-1,3-diol?
The canonical SMILES for (2S,3S)-2-methyl-2-nitrobutane-1,3-diol is C[C@H](O)[C@](C)(CO)[N+](=O)[O-].
What is the InChIKey of (2S,3S)-2-methyl-2-nitrobutane-1,3-diol?
The InChIKey is XHGAKPIRHXKXDC-WHFBIAKZSA-N. The full InChI is InChI=1S/C5H11NO4/c1-4(8)5(2,3-7)6(9)10/h4,7-8H,3H2,1-2H3/t4-,5-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-2-nitrobutane-1,3-diol?
(2S,3S)-2-methyl-2-nitrobutane-1,3-diol has a molecular weight of 149.15 g/mol, XLogP of -0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-2-nitrobutane-1,3-diol is sourced from PubChem (CID 88645291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).