1,4-dimethoxy-2-[(E)-2-nitrobut-1-enyl]benzene

C12H15NO4 — CID 55016919

IUPAC1,4-dimethoxy-2-[(E)-2-nitrobut-1-enyl]benzene
SMILESCC/C(=C\c1cc(OC)ccc1OC)[N+](=O)[O-]
InChIInChI=1S/C12H15NO4/c1-4-10(13(14)15)7-9-8-11(16-2)5-6-12(9)17-3/h5-8H,4H2,1-3H3/b10-7+
InChIKeyIJEJVSFRSPCLJI-JXMROGBWSA-N
MW237.25 g/mol
LogP2.73
Rot. Bonds5

About 1,4-dimethoxy-2-[(E)-2-nitrobut-1-enyl]benzene

1,4-dimethoxy-2-[(E)-2-nitrobut-1-enyl]benzene (PubChem CID 55016919) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 1,4-dimethoxy-2-[(E)-2-nitrobut-1-enyl]benzene.

Molecular Properties

Compound Name1,4-dimethoxy-2-[(E)-2-nitrobut-1-enyl]benzene
PubChem CID55016919
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name1,4-dimethoxy-2-[(E)-2-nitrobut-1-enyl]benzene
SMILESCC/C(=C\c1cc(OC)ccc1OC)[N+](=O)[O-]
InChIInChI=1S/C12H15NO4/c1-4-10(13(14)15)7-9-8-11(16-2)5-6-12(9)17-3/h5-8H,4H2,1-3H3/b10-7+
InChIKeyIJEJVSFRSPCLJI-JXMROGBWSA-N
XLogP2.73
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.73
H-Bond Donors ≤ 50
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

4-methoxy-1-methyl-2-[(E)-2-nitrobut-1-enyl]benzene
CID 169246544
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
2-methoxy-4-[(E)-2-nitrobut-1-enyl]-1-prop-2-enoxybenzene
CID 55016454
3,6-dimethoxy-2-(2-nitrobut-1-enyl)pyridine
CID 170310369
2,4-dimethoxy-1-[(Z)-2-nitroprop-1-enyl]benzene
CID 5374508
ethyl (E)-3-(2,5-dimethoxyphenyl)-2-methylprop-2-enoate
CID 10955965
3-(2,5-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enoic acid
CID 145381862
2-[4-(2-formyl-4-methoxyphenoxy)butoxy]-5-methoxybenzaldehyde
CID 11850864
1-ethoxy-2-methoxy-3-[(Z)-2-nitrobut-1-enyl]benzene
CID 55016783
N-tert-butyl-2-[(2,5-dimethoxyphenyl)methylidene]butan-1-amine
CID 79330031
1-butoxy-4-[(Z)-2-nitrobut-1-enyl]benzene
CID 55016500

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethoxy-2-[(E)-2-nitrobut-1-enyl]benzene?
The IUPAC name of 1,4-dimethoxy-2-[(E)-2-nitrobut-1-enyl]benzene (CID 55016919) is 1,4-dimethoxy-2-[(E)-2-nitrobut-1-enyl]benzene.
What is the SMILES notation for 1,4-dimethoxy-2-[(E)-2-nitrobut-1-enyl]benzene?
The canonical SMILES for 1,4-dimethoxy-2-[(E)-2-nitrobut-1-enyl]benzene is CC/C(=C\c1cc(OC)ccc1OC)[N+](=O)[O-].
What is the InChIKey of 1,4-dimethoxy-2-[(E)-2-nitrobut-1-enyl]benzene?
The InChIKey is IJEJVSFRSPCLJI-JXMROGBWSA-N. The full InChI is InChI=1S/C12H15NO4/c1-4-10(13(14)15)7-9-8-11(16-2)5-6-12(9)17-3/h5-8H,4H2,1-3H3/b10-7+.
What are the key properties of 1,4-dimethoxy-2-[(E)-2-nitrobut-1-enyl]benzene?
1,4-dimethoxy-2-[(E)-2-nitrobut-1-enyl]benzene has a molecular weight of 237.25 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethoxy-2-[(E)-2-nitrobut-1-enyl]benzene is sourced from PubChem (CID 55016919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).