[(2S)-3-methyl-2,3-dinitrobutyl]benzene

C11H14N2O4 — CID 139191100

IUPAC[(2S)-3-methyl-2,3-dinitrobutyl]benzene
SMILESCC(C)([C@H](Cc1ccccc1)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-11(2,13(16)17)10(12(14)15)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3/t10-/m0/s1
InChIKeyJQLSYZALPVTSRE-JTQLQIEISA-N
MW238.24 g/mol
LogP1.93
Rot. Bonds5

About [(2S)-3-methyl-2,3-dinitrobutyl]benzene

[(2S)-3-methyl-2,3-dinitrobutyl]benzene (PubChem CID 139191100) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is [(2S)-3-methyl-2,3-dinitrobutyl]benzene.

Molecular Properties

Compound Name[(2S)-3-methyl-2,3-dinitrobutyl]benzene
PubChem CID139191100
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name[(2S)-3-methyl-2,3-dinitrobutyl]benzene
SMILESCC(C)([C@H](Cc1ccccc1)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-11(2,13(16)17)10(12(14)15)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3/t10-/m0/s1
InChIKeyJQLSYZALPVTSRE-JTQLQIEISA-N
XLogP1.93
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.93
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-2,3-dinitrobutyl]benzene?
The IUPAC name of [(2S)-3-methyl-2,3-dinitrobutyl]benzene (CID 139191100) is [(2S)-3-methyl-2,3-dinitrobutyl]benzene.
What is the SMILES notation for [(2S)-3-methyl-2,3-dinitrobutyl]benzene?
The canonical SMILES for [(2S)-3-methyl-2,3-dinitrobutyl]benzene is CC(C)([C@H](Cc1ccccc1)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of [(2S)-3-methyl-2,3-dinitrobutyl]benzene?
The InChIKey is JQLSYZALPVTSRE-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14N2O4/c1-11(2,13(16)17)10(12(14)15)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3/t10-/m0/s1.
What are the key properties of [(2S)-3-methyl-2,3-dinitrobutyl]benzene?
[(2S)-3-methyl-2,3-dinitrobutyl]benzene has a molecular weight of 238.24 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-2,3-dinitrobutyl]benzene is sourced from PubChem (CID 139191100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).