1-bromo-2,5-dimethoxy-4-[(E)-2-nitrobut-1-enyl]benzene

C12H14BrNO4 — CID 171087837

IUPAC1-bromo-2,5-dimethoxy-4-[(E)-2-nitrobut-1-enyl]benzene
SMILESCC/C(=C\c1cc(OC)c(Br)cc1OC)[N+](=O)[O-]
InChIInChI=1S/C12H14BrNO4/c1-4-9(14(15)16)5-8-6-12(18-3)10(13)7-11(8)17-2/h5-7H,4H2,1-3H3/b9-5+
InChIKeyWQSCHZWDJVRGLM-WEVVVXLNSA-N
MW316.15 g/mol
LogP3.49
Rot. Bonds5

About 1-bromo-2,5-dimethoxy-4-[(E)-2-nitrobut-1-enyl]benzene

1-bromo-2,5-dimethoxy-4-[(E)-2-nitrobut-1-enyl]benzene (PubChem CID 171087837) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 1-bromo-2,5-dimethoxy-4-[(E)-2-nitrobut-1-enyl]benzene.

Molecular Properties

Compound Name1-bromo-2,5-dimethoxy-4-[(E)-2-nitrobut-1-enyl]benzene
PubChem CID171087837
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name1-bromo-2,5-dimethoxy-4-[(E)-2-nitrobut-1-enyl]benzene
SMILESCC/C(=C\c1cc(OC)c(Br)cc1OC)[N+](=O)[O-]
InChIInChI=1S/C12H14BrNO4/c1-4-9(14(15)16)5-8-6-12(18-3)10(13)7-11(8)17-2/h5-7H,4H2,1-3H3/b9-5+
InChIKeyWQSCHZWDJVRGLM-WEVVVXLNSA-N
XLogP3.49
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 53.49
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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,5-dimethoxy-4-[(E)-2-nitrobut-1-enyl]benzene?
The IUPAC name of 1-bromo-2,5-dimethoxy-4-[(E)-2-nitrobut-1-enyl]benzene (CID 171087837) is 1-bromo-2,5-dimethoxy-4-[(E)-2-nitrobut-1-enyl]benzene.
What is the SMILES notation for 1-bromo-2,5-dimethoxy-4-[(E)-2-nitrobut-1-enyl]benzene?
The canonical SMILES for 1-bromo-2,5-dimethoxy-4-[(E)-2-nitrobut-1-enyl]benzene is CC/C(=C\c1cc(OC)c(Br)cc1OC)[N+](=O)[O-].
What is the InChIKey of 1-bromo-2,5-dimethoxy-4-[(E)-2-nitrobut-1-enyl]benzene?
The InChIKey is WQSCHZWDJVRGLM-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-4-9(14(15)16)5-8-6-12(18-3)10(13)7-11(8)17-2/h5-7H,4H2,1-3H3/b9-5+.
What are the key properties of 1-bromo-2,5-dimethoxy-4-[(E)-2-nitrobut-1-enyl]benzene?
1-bromo-2,5-dimethoxy-4-[(E)-2-nitrobut-1-enyl]benzene has a molecular weight of 316.15 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,5-dimethoxy-4-[(E)-2-nitrobut-1-enyl]benzene is sourced from PubChem (CID 171087837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).