1-butoxy-3-methyl-2-nitrobenzene

C11H15NO3 — CID 66826230

IUPAC1-butoxy-3-methyl-2-nitrobenzene
SMILESCCCCOc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H15NO3/c1-3-4-8-15-10-7-5-6-9(2)11(10)12(13)14/h5-7H,3-4,8H2,1-2H3
InChIKeyDMXKTHLVTHWYAI-UHFFFAOYSA-N
MW209.25 g/mol
LogP3.08
Rot. Bonds5

About 1-butoxy-3-methyl-2-nitrobenzene

1-butoxy-3-methyl-2-nitrobenzene (PubChem CID 66826230) has the molecular formula C11H15NO3 and a molecular weight of 209.25 g/mol. Its IUPAC name is 1-butoxy-3-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-butoxy-3-methyl-2-nitrobenzene
PubChem CID66826230
Molecular FormulaC11H15NO3
Molecular Weight209.25 g/mol
Exact Mass209.11
IUPAC Name1-butoxy-3-methyl-2-nitrobenzene
SMILESCCCCOc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H15NO3/c1-3-4-8-15-10-7-5-6-9(2)11(10)12(13)14/h5-7H,3-4,8H2,1-2H3
InChIKeyDMXKTHLVTHWYAI-UHFFFAOYSA-N
XLogP3.08
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-butoxy-3-methyl-2-nitrobenzene?
The IUPAC name of 1-butoxy-3-methyl-2-nitrobenzene (CID 66826230) is 1-butoxy-3-methyl-2-nitrobenzene.
What is the SMILES notation for 1-butoxy-3-methyl-2-nitrobenzene?
The canonical SMILES for 1-butoxy-3-methyl-2-nitrobenzene is CCCCOc1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of 1-butoxy-3-methyl-2-nitrobenzene?
The InChIKey is DMXKTHLVTHWYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-3-4-8-15-10-7-5-6-9(2)11(10)12(13)14/h5-7H,3-4,8H2,1-2H3.
What are the key properties of 1-butoxy-3-methyl-2-nitrobenzene?
1-butoxy-3-methyl-2-nitrobenzene has a molecular weight of 209.25 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-methyl-2-nitrobenzene is sourced from PubChem (CID 66826230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).