4-methyl-2-(2-nitrobut-1-enyl)phenol

C11H13NO3 — CID 175481161

IUPAC4-methyl-2-(2-nitrobut-1-enyl)phenol
SMILESCCC(=Cc1cc(C)ccc1O)[N+](=O)[O-]
InChIInChI=1S/C11H13NO3/c1-3-10(12(14)15)7-9-6-8(2)4-5-11(9)13/h4-7,13H,3H2,1-2H3
InChIKeyVFIYPZDAYZVGMK-UHFFFAOYSA-N
MW207.23 g/mol
LogP2.73
Rot. Bonds3

About 4-methyl-2-(2-nitrobut-1-enyl)phenol

4-methyl-2-(2-nitrobut-1-enyl)phenol (PubChem CID 175481161) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 4-methyl-2-(2-nitrobut-1-enyl)phenol.

Molecular Properties

Compound Name4-methyl-2-(2-nitrobut-1-enyl)phenol
PubChem CID175481161
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name4-methyl-2-(2-nitrobut-1-enyl)phenol
SMILESCCC(=Cc1cc(C)ccc1O)[N+](=O)[O-]
InChIInChI=1S/C11H13NO3/c1-3-10(12(14)15)7-9-6-8(2)4-5-11(9)13/h4-7,13H,3H2,1-2H3
InChIKeyVFIYPZDAYZVGMK-UHFFFAOYSA-N
XLogP2.73
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 52.73
H-Bond Donors ≤ 51
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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Related Compounds

4-bromo-2-(2-nitrobut-1-enyl)phenol
CID 175481169
4-fluoro-2-[(E)-2-nitrobut-1-enyl]phenol
CID 169099113
2-fluoro-4-[(Z)-2-nitrobut-1-enyl]phenol
CID 107693509
1,4-dimethyl-2-(2-nitro-3-phenylprop-1-enyl)benzene
CID 76948475
4-bromo-2-fluoro-1-(2-nitrobut-1-enyl)benzene
CID 76912988
4-methoxy-1-methyl-2-[(E)-2-nitrobut-1-enyl]benzene
CID 169246544
2,4-dimethyl-1-(4-methyl-2-nitropent-1-enyl)benzene
CID 76948829
1-nitro-2-(2-nitrobut-1-enyl)benzene
CID 72796209
1-chloro-4-nitro-2-[(E)-2-nitrobut-1-enyl]benzene
CID 55016924
4-chloro-2-[3-(4-ethoxyphenyl)-2-nitroprop-1-enyl]phenol
CID 175481164
1-methoxy-2-nitro-3-[(Z)-2-nitrobut-1-enyl]benzene
CID 101110358
2-[(E)-2-nitroprop-1-enyl]benzene-1,4-diol
CID 24988512

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-nitrobut-1-enyl)phenol?
The IUPAC name of 4-methyl-2-(2-nitrobut-1-enyl)phenol (CID 175481161) is 4-methyl-2-(2-nitrobut-1-enyl)phenol.
What is the SMILES notation for 4-methyl-2-(2-nitrobut-1-enyl)phenol?
The canonical SMILES for 4-methyl-2-(2-nitrobut-1-enyl)phenol is CCC(=Cc1cc(C)ccc1O)[N+](=O)[O-].
What is the InChIKey of 4-methyl-2-(2-nitrobut-1-enyl)phenol?
The InChIKey is VFIYPZDAYZVGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-3-10(12(14)15)7-9-6-8(2)4-5-11(9)13/h4-7,13H,3H2,1-2H3.
What are the key properties of 4-methyl-2-(2-nitrobut-1-enyl)phenol?
4-methyl-2-(2-nitrobut-1-enyl)phenol has a molecular weight of 207.23 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-nitrobut-1-enyl)phenol is sourced from PubChem (CID 175481161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).