2-(butoxymethyl)-4-nitrophenol

C11H15NO4 — CID 177163753

IUPAC2-(butoxymethyl)-4-nitrophenol
SMILESCCCCOCc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C11H15NO4/c1-2-3-6-16-8-9-7-10(12(14)15)4-5-11(9)13/h4-5,7,13H,2-3,6,8H2,1H3
InChIKeyJTJJLISFRJBVTC-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.62
Rot. Bonds6

About 2-(butoxymethyl)-4-nitrophenol

2-(butoxymethyl)-4-nitrophenol (PubChem CID 177163753) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-(butoxymethyl)-4-nitrophenol.

Molecular Properties

Compound Name2-(butoxymethyl)-4-nitrophenol
PubChem CID177163753
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-(butoxymethyl)-4-nitrophenol
SMILESCCCCOCc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C11H15NO4/c1-2-3-6-16-8-9-7-10(12(14)15)4-5-11(9)13/h4-5,7,13H,2-3,6,8H2,1H3
InChIKeyJTJJLISFRJBVTC-UHFFFAOYSA-N
XLogP2.62
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(butoxymethyl)-4-nitrophenol;methanethiol
CID 177163763
2-[(2-hydroxy-5-nitrophenyl)methoxymethyl]-4-nitrophenol
CID 56975056
2-(butoxymethyl)-1-chloro-4-nitrobenzene
CID 43267660
[2-(2-butoxyethoxymethyl)-4-nitrophenyl]hydrazine
CID 62244516
2-butoxy-5-nitrophenol
CID 141158099
(2-hydroxy-5-nitrophenyl)methyl acetate
CID 68967158
2-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153
4-nitrophenol;1-nonoxynonane
CID 69294501
N-methyl-4-nitro-2-(propoxymethyl)aniline
CID 62195376
2-ethyl-4-nitrophenol;2-(hydroxymethyl)-4-nitrophenol;methane
CID 157342719
4-nitro-2-(propylaminomethyl)phenol
CID 62071273
(2-hydroxy-5-nitrophenyl)methylphosphanium bromide
CID 158775878

Frequently Asked Questions

What is the IUPAC name of 2-(butoxymethyl)-4-nitrophenol?
The IUPAC name of 2-(butoxymethyl)-4-nitrophenol (CID 177163753) is 2-(butoxymethyl)-4-nitrophenol.
What is the SMILES notation for 2-(butoxymethyl)-4-nitrophenol?
The canonical SMILES for 2-(butoxymethyl)-4-nitrophenol is CCCCOCc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-(butoxymethyl)-4-nitrophenol?
The InChIKey is JTJJLISFRJBVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-2-3-6-16-8-9-7-10(12(14)15)4-5-11(9)13/h4-5,7,13H,2-3,6,8H2,1H3.
What are the key properties of 2-(butoxymethyl)-4-nitrophenol?
2-(butoxymethyl)-4-nitrophenol has a molecular weight of 225.24 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethyl)-4-nitrophenol is sourced from PubChem (CID 177163753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).