[(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene

C11H14N2O4 — CID 101422340

IUPAC[(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene
SMILESCC(C)([C@@H](C[N+](=O)[O-])c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-11(2,13(16)17)10(8-12(14)15)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3/t10-/m0/s1
InChIKeySNKNQWBWRUOADN-JTQLQIEISA-N
MW238.24 g/mol
LogP2.10
Rot. Bonds5

About [(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene

[(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene (PubChem CID 101422340) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is [(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene.

Molecular Properties

Compound Name[(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene
PubChem CID101422340
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name[(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene
SMILESCC(C)([C@@H](C[N+](=O)[O-])c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-11(2,13(16)17)10(8-12(14)15)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3/t10-/m0/s1
InChIKeySNKNQWBWRUOADN-JTQLQIEISA-N
XLogP2.10
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 ≤ 52.10
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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Related Compounds

dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101350420
(2-nitro-1-phenylethyl)benzene
CID 11521460
ethyl (2R,3R)-2-ethyl-2-methyl-4-nitro-3-phenylbutanoate
CID 102216457
3-methyl-5-[(2S)-3-methyl-3-nitro-2-phenylbutyl]-4-nitro-1,2-oxazole
CID 134942360
1-(3-bromophenyl)-4-methyl-4-nitro-3-phenylpentan-1-one
CID 101131060
(2S,3S)-2-acetyl-4-nitro-2,3-diphenylbutanenitrile
CID 102486232
[(1R)-1-chloro-2-nitroethyl]benzene
CID 164680326
4-methyl-3-(4-methylphenyl)-4-nitropentanoic acid
CID 171718996
1-nitro-4-phenylpentan-2-ol
CID 121216644
[(2S)-3-methyl-2,3-dinitrobutyl]benzene
CID 139191100
(3R)-4-nitro-3-phenylbutanoic acid
CID 26339937
(2R,3R)-1-nitro-3-phenylbutan-2-ol
CID 102161516

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene?
The IUPAC name of [(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene (CID 101422340) is [(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene.
What is the SMILES notation for [(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene?
The canonical SMILES for [(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene is CC(C)([C@@H](C[N+](=O)[O-])c1ccccc1)[N+](=O)[O-].
What is the InChIKey of [(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene?
The InChIKey is SNKNQWBWRUOADN-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14N2O4/c1-11(2,13(16)17)10(8-12(14)15)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3/t10-/m0/s1.
What are the key properties of [(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene?
[(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene has a molecular weight of 238.24 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene is sourced from PubChem (CID 101422340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).