1-bromo-5-methoxy-2-methyl-4-[(E)-2-nitrobut-1-enyl]benzene

C12H14BrNO3 — CID 171087849

IUPAC1-bromo-5-methoxy-2-methyl-4-[(E)-2-nitrobut-1-enyl]benzene
SMILESCC/C(=C\c1cc(C)c(Br)cc1OC)[N+](=O)[O-]
InChIInChI=1S/C12H14BrNO3/c1-4-10(14(15)16)6-9-5-8(2)11(13)7-12(9)17-3/h5-7H,4H2,1-3H3/b10-6+
InChIKeyHRVLOTQCGGPZKJ-UXBLZVDNSA-N
MW300.15 g/mol
LogP3.79
Rot. Bonds4

About 1-bromo-5-methoxy-2-methyl-4-[(E)-2-nitrobut-1-enyl]benzene

1-bromo-5-methoxy-2-methyl-4-[(E)-2-nitrobut-1-enyl]benzene (PubChem CID 171087849) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 1-bromo-5-methoxy-2-methyl-4-[(E)-2-nitrobut-1-enyl]benzene.

Molecular Properties

Compound Name1-bromo-5-methoxy-2-methyl-4-[(E)-2-nitrobut-1-enyl]benzene
PubChem CID171087849
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name1-bromo-5-methoxy-2-methyl-4-[(E)-2-nitrobut-1-enyl]benzene
SMILESCC/C(=C\c1cc(C)c(Br)cc1OC)[N+](=O)[O-]
InChIInChI=1S/C12H14BrNO3/c1-4-10(14(15)16)6-9-5-8(2)11(13)7-12(9)17-3/h5-7H,4H2,1-3H3/b10-6+
InChIKeyHRVLOTQCGGPZKJ-UXBLZVDNSA-N
XLogP3.79
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 53.79
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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-methoxy-2-methyl-4-[(E)-2-nitrobut-1-enyl]benzene?
The IUPAC name of 1-bromo-5-methoxy-2-methyl-4-[(E)-2-nitrobut-1-enyl]benzene (CID 171087849) is 1-bromo-5-methoxy-2-methyl-4-[(E)-2-nitrobut-1-enyl]benzene.
What is the SMILES notation for 1-bromo-5-methoxy-2-methyl-4-[(E)-2-nitrobut-1-enyl]benzene?
The canonical SMILES for 1-bromo-5-methoxy-2-methyl-4-[(E)-2-nitrobut-1-enyl]benzene is CC/C(=C\c1cc(C)c(Br)cc1OC)[N+](=O)[O-].
What is the InChIKey of 1-bromo-5-methoxy-2-methyl-4-[(E)-2-nitrobut-1-enyl]benzene?
The InChIKey is HRVLOTQCGGPZKJ-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-4-10(14(15)16)6-9-5-8(2)11(13)7-12(9)17-3/h5-7H,4H2,1-3H3/b10-6+.
What are the key properties of 1-bromo-5-methoxy-2-methyl-4-[(E)-2-nitrobut-1-enyl]benzene?
1-bromo-5-methoxy-2-methyl-4-[(E)-2-nitrobut-1-enyl]benzene has a molecular weight of 300.15 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-methoxy-2-methyl-4-[(E)-2-nitrobut-1-enyl]benzene is sourced from PubChem (CID 171087849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).