(3-methyl-1-nitrobutan-2-yl)benzene

C11H15NO2 — CID 11401292

IUPAC(3-methyl-1-nitrobutan-2-yl)benzene
SMILESCC(C)C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C11H15NO2/c1-9(2)11(8-12(13)14)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
InChIKeyIUELFNQCBQCVBB-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.70
Rot. Bonds4

About (3-methyl-1-nitrobutan-2-yl)benzene

(3-methyl-1-nitrobutan-2-yl)benzene (PubChem CID 11401292) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is (3-methyl-1-nitrobutan-2-yl)benzene.

Molecular Properties

Compound Name(3-methyl-1-nitrobutan-2-yl)benzene
PubChem CID11401292
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name(3-methyl-1-nitrobutan-2-yl)benzene
SMILESCC(C)C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C11H15NO2/c1-9(2)11(8-12(13)14)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
InChIKeyIUELFNQCBQCVBB-UHFFFAOYSA-N
XLogP2.70
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3-methyl-1-nitrobutan-2-yl)benzene?
The IUPAC name of (3-methyl-1-nitrobutan-2-yl)benzene (CID 11401292) is (3-methyl-1-nitrobutan-2-yl)benzene.
What is the SMILES notation for (3-methyl-1-nitrobutan-2-yl)benzene?
The canonical SMILES for (3-methyl-1-nitrobutan-2-yl)benzene is CC(C)C(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (3-methyl-1-nitrobutan-2-yl)benzene?
The InChIKey is IUELFNQCBQCVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-9(2)11(8-12(13)14)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3.
What are the key properties of (3-methyl-1-nitrobutan-2-yl)benzene?
(3-methyl-1-nitrobutan-2-yl)benzene has a molecular weight of 193.25 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-nitrobutan-2-yl)benzene is sourced from PubChem (CID 11401292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).