(2S)-1-methoxy-2,3-dimethyl-2,3-dinitrobutane

C7H14N2O5 — CID 92840251

IUPAC(2S)-1-methoxy-2,3-dimethyl-2,3-dinitrobutane
SMILESCOC[C@@](C)([N+](=O)[O-])C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C7H14N2O5/c1-6(2,8(10)11)7(3,5-14-4)9(12)13/h5H2,1-4H3/t7-/m1/s1
InChIKeyLFXNWDGMWNVBHF-SSDOTTSWSA-N
MW206.20 g/mol
LogP0.72
Rot. Bonds5

About (2S)-1-methoxy-2,3-dimethyl-2,3-dinitrobutane

(2S)-1-methoxy-2,3-dimethyl-2,3-dinitrobutane (PubChem CID 92840251) has the molecular formula C7H14N2O5 and a molecular weight of 206.20 g/mol. Its IUPAC name is (2S)-1-methoxy-2,3-dimethyl-2,3-dinitrobutane.

Molecular Properties

Compound Name(2S)-1-methoxy-2,3-dimethyl-2,3-dinitrobutane
PubChem CID92840251
Molecular FormulaC7H14N2O5
Molecular Weight206.20 g/mol
Exact Mass206.09
IUPAC Name(2S)-1-methoxy-2,3-dimethyl-2,3-dinitrobutane
SMILESCOC[C@@](C)([N+](=O)[O-])C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C7H14N2O5/c1-6(2,8(10)11)7(3,5-14-4)9(12)13/h5H2,1-4H3/t7-/m1/s1
InChIKeyLFXNWDGMWNVBHF-SSDOTTSWSA-N
XLogP0.72
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-methoxy-2,3-dimethyl-2,3-dinitrobutane?
The IUPAC name of (2S)-1-methoxy-2,3-dimethyl-2,3-dinitrobutane (CID 92840251) is (2S)-1-methoxy-2,3-dimethyl-2,3-dinitrobutane.
What is the SMILES notation for (2S)-1-methoxy-2,3-dimethyl-2,3-dinitrobutane?
The canonical SMILES for (2S)-1-methoxy-2,3-dimethyl-2,3-dinitrobutane is COC[C@@](C)([N+](=O)[O-])C(C)(C)[N+](=O)[O-].
What is the InChIKey of (2S)-1-methoxy-2,3-dimethyl-2,3-dinitrobutane?
The InChIKey is LFXNWDGMWNVBHF-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H14N2O5/c1-6(2,8(10)11)7(3,5-14-4)9(12)13/h5H2,1-4H3/t7-/m1/s1.
What are the key properties of (2S)-1-methoxy-2,3-dimethyl-2,3-dinitrobutane?
(2S)-1-methoxy-2,3-dimethyl-2,3-dinitrobutane has a molecular weight of 206.20 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methoxy-2,3-dimethyl-2,3-dinitrobutane is sourced from PubChem (CID 92840251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).