4-methoxy-1-methyl-2-[(E)-2-nitrobut-1-enyl]benzene

C12H15NO3 — CID 169246544

IUPAC4-methoxy-1-methyl-2-[(E)-2-nitrobut-1-enyl]benzene
SMILESCC/C(=C\c1cc(OC)ccc1C)[N+](=O)[O-]
InChIInChI=1S/C12H15NO3/c1-4-11(13(14)15)7-10-8-12(16-3)6-5-9(10)2/h5-8H,4H2,1-3H3/b11-7+
InChIKeyFPJLYBOZUFZQHJ-YRNVUSSQSA-N
MW221.26 g/mol
LogP3.03
Rot. Bonds4

About 4-methoxy-1-methyl-2-[(E)-2-nitrobut-1-enyl]benzene

4-methoxy-1-methyl-2-[(E)-2-nitrobut-1-enyl]benzene (PubChem CID 169246544) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-methoxy-1-methyl-2-[(E)-2-nitrobut-1-enyl]benzene.

Molecular Properties

Compound Name4-methoxy-1-methyl-2-[(E)-2-nitrobut-1-enyl]benzene
PubChem CID169246544
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name4-methoxy-1-methyl-2-[(E)-2-nitrobut-1-enyl]benzene
SMILESCC/C(=C\c1cc(OC)ccc1C)[N+](=O)[O-]
InChIInChI=1S/C12H15NO3/c1-4-11(13(14)15)7-10-8-12(16-3)6-5-9(10)2/h5-8H,4H2,1-3H3/b11-7+
InChIKeyFPJLYBOZUFZQHJ-YRNVUSSQSA-N
XLogP3.03
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 53.03
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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Related Compounds

1,4-dimethoxy-2-[(E)-2-nitrobut-1-enyl]benzene
CID 55016919
4-(5-methoxy-2-methylphenyl)-3-methylbut-3-en-2-one
CID 91563574
ethyl (Z)-3-(4-methoxy-2-methylphenyl)-2-nitroprop-2-enoate
CID 11043669
4-methyl-2-(2-nitrobut-1-enyl)phenol
CID 175481161
1-bromo-2,5-dimethoxy-4-(2-nitrobut-1-enyl)benzene
CID 174223066
1-methoxy-2-nitro-3-[(Z)-2-nitrobut-1-enyl]benzene
CID 101110358
1-butoxy-4-[(Z)-2-nitrobut-1-enyl]benzene
CID 55016500
1-ethoxy-2-methoxy-3-[(Z)-2-nitrobut-1-enyl]benzene
CID 55016783
4-bromo-2-(2-nitrobut-1-enyl)phenol
CID 175481169
ethyl 2-fluoro-3-(5-methoxy-2-nitrophenyl)prop-2-enoate
CID 175399041
4-methoxy-2-[(E)-2-nitroprop-1-enyl]benzoic acid
CID 23456599
2,4-dimethoxy-1-[(Z)-2-nitroprop-1-enyl]benzene
CID 5374508

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-methyl-2-[(E)-2-nitrobut-1-enyl]benzene?
The IUPAC name of 4-methoxy-1-methyl-2-[(E)-2-nitrobut-1-enyl]benzene (CID 169246544) is 4-methoxy-1-methyl-2-[(E)-2-nitrobut-1-enyl]benzene.
What is the SMILES notation for 4-methoxy-1-methyl-2-[(E)-2-nitrobut-1-enyl]benzene?
The canonical SMILES for 4-methoxy-1-methyl-2-[(E)-2-nitrobut-1-enyl]benzene is CC/C(=C\c1cc(OC)ccc1C)[N+](=O)[O-].
What is the InChIKey of 4-methoxy-1-methyl-2-[(E)-2-nitrobut-1-enyl]benzene?
The InChIKey is FPJLYBOZUFZQHJ-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H15NO3/c1-4-11(13(14)15)7-10-8-12(16-3)6-5-9(10)2/h5-8H,4H2,1-3H3/b11-7+.
What are the key properties of 4-methoxy-1-methyl-2-[(E)-2-nitrobut-1-enyl]benzene?
4-methoxy-1-methyl-2-[(E)-2-nitrobut-1-enyl]benzene has a molecular weight of 221.26 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-methyl-2-[(E)-2-nitrobut-1-enyl]benzene is sourced from PubChem (CID 169246544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).