1-methyl-4-(2-nitrobutyl)benzene

C11H15NO2 — CID 101125729

IUPAC1-methyl-4-(2-nitrobutyl)benzene
SMILESCCC(Cc1ccc(C)cc1)[N+](=O)[O-]
InChIInChI=1S/C11H15NO2/c1-3-11(12(13)14)8-10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3
InChIKeyQKOZRVYMJYFROU-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.59
Rot. Bonds4

About 1-methyl-4-(2-nitrobutyl)benzene

1-methyl-4-(2-nitrobutyl)benzene (PubChem CID 101125729) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 1-methyl-4-(2-nitrobutyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(2-nitrobutyl)benzene
PubChem CID101125729
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name1-methyl-4-(2-nitrobutyl)benzene
SMILESCCC(Cc1ccc(C)cc1)[N+](=O)[O-]
InChIInChI=1S/C11H15NO2/c1-3-11(12(13)14)8-10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3
InChIKeyQKOZRVYMJYFROU-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
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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Related Compounds

1-methoxy-4-(2-nitrobutyl)benzene
CID 121217488
1-methyl-4-(2-methyl-3-nitropropyl)benzene
CID 143236212
ethyl (2R)-3-(4-methylphenyl)-2-nitropropanoate
CID 129405127
1-methyl-4-[(2R)-2-methylbutyl]benzene
CID 59123946
1-(2,3-dimethylpentyl)-4-methylbenzene
CID 91405313
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
formaldehyde;1-methyl-4-(2-methylbutyl)benzene
CID 143236225
(2S)-1-(4-methylphenyl)butan-2-ol
CID 39236000
(2R)-1-(4-methylphenyl)butan-2-ol
CID 39235998
1-[bromo(nitro)methyl]-4-methylbenzene
CID 13168140
2-[(4-methylphenyl)methyl]propanedial
CID 59310904
2-(4-methylphenyl)-3-(4-nitrophenyl)propanenitrile
CID 82139969

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-nitrobutyl)benzene?
The IUPAC name of 1-methyl-4-(2-nitrobutyl)benzene (CID 101125729) is 1-methyl-4-(2-nitrobutyl)benzene.
What is the SMILES notation for 1-methyl-4-(2-nitrobutyl)benzene?
The canonical SMILES for 1-methyl-4-(2-nitrobutyl)benzene is CCC(Cc1ccc(C)cc1)[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-(2-nitrobutyl)benzene?
The InChIKey is QKOZRVYMJYFROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-3-11(12(13)14)8-10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3.
What are the key properties of 1-methyl-4-(2-nitrobutyl)benzene?
1-methyl-4-(2-nitrobutyl)benzene has a molecular weight of 193.25 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-nitrobutyl)benzene is sourced from PubChem (CID 101125729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).