1-tert-butyl-2-methoxy-3-nitrobenzene

C11H15NO3 — CID 59709484

IUPAC1-tert-butyl-2-methoxy-3-nitrobenzene
SMILESCOc1c([N+](=O)[O-])cccc1C(C)(C)C
InChIInChI=1S/C11H15NO3/c1-11(2,3)8-6-5-7-9(12(13)14)10(8)15-4/h5-7H,1-4H3
InChIKeyHFDDPCHLAKYZGV-UHFFFAOYSA-N
MW209.25 g/mol
LogP2.90
Rot. Bonds2

About 1-tert-butyl-2-methoxy-3-nitrobenzene

1-tert-butyl-2-methoxy-3-nitrobenzene (PubChem CID 59709484) has the molecular formula C11H15NO3 and a molecular weight of 209.25 g/mol. Its IUPAC name is 1-tert-butyl-2-methoxy-3-nitrobenzene.

Molecular Properties

Compound Name1-tert-butyl-2-methoxy-3-nitrobenzene
PubChem CID59709484
Molecular FormulaC11H15NO3
Molecular Weight209.25 g/mol
Exact Mass209.11
IUPAC Name1-tert-butyl-2-methoxy-3-nitrobenzene
SMILESCOc1c([N+](=O)[O-])cccc1C(C)(C)C
InChIInChI=1S/C11H15NO3/c1-11(2,3)8-6-5-7-9(12(13)14)10(8)15-4/h5-7H,1-4H3
InChIKeyHFDDPCHLAKYZGV-UHFFFAOYSA-N
XLogP2.90
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-tert-butyl-2-methoxy-3-nitrobenzene?
The IUPAC name of 1-tert-butyl-2-methoxy-3-nitrobenzene (CID 59709484) is 1-tert-butyl-2-methoxy-3-nitrobenzene.
What is the SMILES notation for 1-tert-butyl-2-methoxy-3-nitrobenzene?
The canonical SMILES for 1-tert-butyl-2-methoxy-3-nitrobenzene is COc1c([N+](=O)[O-])cccc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-methoxy-3-nitrobenzene?
The InChIKey is HFDDPCHLAKYZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-11(2,3)8-6-5-7-9(12(13)14)10(8)15-4/h5-7H,1-4H3.
What are the key properties of 1-tert-butyl-2-methoxy-3-nitrobenzene?
1-tert-butyl-2-methoxy-3-nitrobenzene has a molecular weight of 209.25 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methoxy-3-nitrobenzene is sourced from PubChem (CID 59709484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).