1-tert-butyl-2-methoxy-4-methyl-5-nitrobenzene

C12H17NO3 — CID 3085646

IUPAC1-tert-butyl-2-methoxy-4-methyl-5-nitrobenzene
SMILESCOc1cc(C)c([N+](=O)[O-])cc1C(C)(C)C
InChIInChI=1S/C12H17NO3/c1-8-6-11(16-5)9(12(2,3)4)7-10(8)13(14)15/h6-7H,1-5H3
InChIKeyXZZSGPYXQXQYNL-UHFFFAOYSA-N
MW223.27 g/mol
LogP3.21
Rot. Bonds2

About 1-tert-butyl-2-methoxy-4-methyl-5-nitrobenzene

1-tert-butyl-2-methoxy-4-methyl-5-nitrobenzene (PubChem CID 3085646) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-tert-butyl-2-methoxy-4-methyl-5-nitrobenzene.

Molecular Properties

Compound Name1-tert-butyl-2-methoxy-4-methyl-5-nitrobenzene
PubChem CID3085646
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-tert-butyl-2-methoxy-4-methyl-5-nitrobenzene
SMILESCOc1cc(C)c([N+](=O)[O-])cc1C(C)(C)C
InChIInChI=1S/C12H17NO3/c1-8-6-11(16-5)9(12(2,3)4)7-10(8)13(14)15/h6-7H,1-5H3
InChIKeyXZZSGPYXQXQYNL-UHFFFAOYSA-N
XLogP3.21
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 53.21
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-4-methyl-5-nitrobenzene?
The IUPAC name of 1-tert-butyl-2-methoxy-4-methyl-5-nitrobenzene (CID 3085646) is 1-tert-butyl-2-methoxy-4-methyl-5-nitrobenzene.
What is the SMILES notation for 1-tert-butyl-2-methoxy-4-methyl-5-nitrobenzene?
The canonical SMILES for 1-tert-butyl-2-methoxy-4-methyl-5-nitrobenzene is COc1cc(C)c([N+](=O)[O-])cc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-methoxy-4-methyl-5-nitrobenzene?
The InChIKey is XZZSGPYXQXQYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8-6-11(16-5)9(12(2,3)4)7-10(8)13(14)15/h6-7H,1-5H3.
What are the key properties of 1-tert-butyl-2-methoxy-4-methyl-5-nitrobenzene?
1-tert-butyl-2-methoxy-4-methyl-5-nitrobenzene has a molecular weight of 223.27 g/mol, XLogP of 3.21, 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-4-methyl-5-nitrobenzene is sourced from PubChem (CID 3085646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).