5-tert-butyl-2-methoxy-3-nitrophenol

C11H15NO4 — CID 118168089

IUPAC5-tert-butyl-2-methoxy-3-nitrophenol
SMILESCOc1c(O)cc(C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15NO4/c1-11(2,3)7-5-8(12(14)15)10(16-4)9(13)6-7/h5-6,13H,1-4H3
InChIKeyPGDILTOSERQCOQ-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.61
Rot. Bonds2

About 5-tert-butyl-2-methoxy-3-nitrophenol

5-tert-butyl-2-methoxy-3-nitrophenol (PubChem CID 118168089) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 5-tert-butyl-2-methoxy-3-nitrophenol.

Molecular Properties

Compound Name5-tert-butyl-2-methoxy-3-nitrophenol
PubChem CID118168089
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name5-tert-butyl-2-methoxy-3-nitrophenol
SMILESCOc1c(O)cc(C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15NO4/c1-11(2,3)7-5-8(12(14)15)10(16-4)9(13)6-7/h5-6,13H,1-4H3
InChIKeyPGDILTOSERQCOQ-UHFFFAOYSA-N
XLogP2.61
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-tert-butyl-2-methoxy-3-nitrobenzaldehyde
CID 58493990
5-tert-butyl-2-methoxy-N-methyl-3-nitroaniline
CID 172680063
5-tert-butyl-2-methoxy-1-[(S)-methylsulfinyl]-3-nitrobenzene
CID 124562055
methyl 3-hydroxy-4-methoxy-5-nitrobenzoate
CID 171036678
2-(3,4-dimethoxy-5-nitrophenyl)propan-2-ol
CID 116987734
5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene
CID 56737149
potassium 2-methoxy-3-nitrophenol
CID 67083613
4-tert-butyl-2-chloro-6-nitrophenol
CID 26749
3,6-ditert-butyl-1-nitronaphthalene
CID 640604
5-tert-butyl-3-hydroxy-2-methoxybenzoic acid
CID 117321870
N-[5-tert-butyl-3-nitro-2-(trideuteriomethoxy)phenyl]methanesulfonamide
CID 131984966
(5-tert-butyl-2-methoxy-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 50883098

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methoxy-3-nitrophenol?
The IUPAC name of 5-tert-butyl-2-methoxy-3-nitrophenol (CID 118168089) is 5-tert-butyl-2-methoxy-3-nitrophenol.
What is the SMILES notation for 5-tert-butyl-2-methoxy-3-nitrophenol?
The canonical SMILES for 5-tert-butyl-2-methoxy-3-nitrophenol is COc1c(O)cc(C(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 5-tert-butyl-2-methoxy-3-nitrophenol?
The InChIKey is PGDILTOSERQCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-11(2,3)7-5-8(12(14)15)10(16-4)9(13)6-7/h5-6,13H,1-4H3.
What are the key properties of 5-tert-butyl-2-methoxy-3-nitrophenol?
5-tert-butyl-2-methoxy-3-nitrophenol has a molecular weight of 225.24 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methoxy-3-nitrophenol is sourced from PubChem (CID 118168089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).