(2S)-1,1-diethoxy-4-nitrobutane-2,3-diol

C8H17NO6 — CID 72707825

IUPAC(2S)-1,1-diethoxy-4-nitrobutane-2,3-diol
SMILESCCOC(OCC)[C@@H](O)C(O)C[N+](=O)[O-]
InChIInChI=1S/C8H17NO6/c1-3-14-8(15-4-2)7(11)6(10)5-9(12)13/h6-8,10-11H,3-5H2,1-2H3/t6?,7-/m0/s1
InChIKeyJEEJJTDTJONRDN-MLWJPKLSSA-N
MW223.22 g/mol
LogP-0.62
Rot. Bonds8

About (2S)-1,1-diethoxy-4-nitrobutane-2,3-diol

(2S)-1,1-diethoxy-4-nitrobutane-2,3-diol (PubChem CID 72707825) has the molecular formula C8H17NO6 and a molecular weight of 223.22 g/mol. Its IUPAC name is (2S)-1,1-diethoxy-4-nitrobutane-2,3-diol.

Molecular Properties

Compound Name(2S)-1,1-diethoxy-4-nitrobutane-2,3-diol
PubChem CID72707825
Molecular FormulaC8H17NO6
Molecular Weight223.22 g/mol
Exact Mass223.11
IUPAC Name(2S)-1,1-diethoxy-4-nitrobutane-2,3-diol
SMILESCCOC(OCC)[C@@H](O)C(O)C[N+](=O)[O-]
InChIInChI=1S/C8H17NO6/c1-3-14-8(15-4-2)7(11)6(10)5-9(12)13/h6-8,10-11H,3-5H2,1-2H3/t6?,7-/m0/s1
InChIKeyJEEJJTDTJONRDN-MLWJPKLSSA-N
XLogP-0.62
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,1-diethoxy-4-nitrobutane-2,3-diol?
The IUPAC name of (2S)-1,1-diethoxy-4-nitrobutane-2,3-diol (CID 72707825) is (2S)-1,1-diethoxy-4-nitrobutane-2,3-diol.
What is the SMILES notation for (2S)-1,1-diethoxy-4-nitrobutane-2,3-diol?
The canonical SMILES for (2S)-1,1-diethoxy-4-nitrobutane-2,3-diol is CCOC(OCC)[C@@H](O)C(O)C[N+](=O)[O-].
What is the InChIKey of (2S)-1,1-diethoxy-4-nitrobutane-2,3-diol?
The InChIKey is JEEJJTDTJONRDN-MLWJPKLSSA-N. The full InChI is InChI=1S/C8H17NO6/c1-3-14-8(15-4-2)7(11)6(10)5-9(12)13/h6-8,10-11H,3-5H2,1-2H3/t6?,7-/m0/s1.
What are the key properties of (2S)-1,1-diethoxy-4-nitrobutane-2,3-diol?
(2S)-1,1-diethoxy-4-nitrobutane-2,3-diol has a molecular weight of 223.22 g/mol, XLogP of -0.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1-diethoxy-4-nitrobutane-2,3-diol is sourced from PubChem (CID 72707825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).