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

C12H14BrNO4 — CID 174223066

IUPAC1-bromo-2,5-dimethoxy-4-(2-nitrobut-1-enyl)benzene
SMILESCCC(=Cc1cc(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
InChIKeyWQSCHZWDJVRGLM-UHFFFAOYSA-N
MW316.15 g/mol
LogP3.49
Rot. Bonds5

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

1-bromo-2,5-dimethoxy-4-(2-nitrobut-1-enyl)benzene (PubChem CID 174223066) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 1-bromo-2,5-dimethoxy-4-(2-nitrobut-1-enyl)benzene.

Molecular Properties

Compound Name1-bromo-2,5-dimethoxy-4-(2-nitrobut-1-enyl)benzene
PubChem CID174223066
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name1-bromo-2,5-dimethoxy-4-(2-nitrobut-1-enyl)benzene
SMILESCCC(=Cc1cc(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
InChIKeyWQSCHZWDJVRGLM-UHFFFAOYSA-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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Related Compounds

1,4-dimethoxy-2-[(E)-2-nitrobut-1-enyl]benzene
CID 55016919
2-bromo-6-methoxy-4-(2-nitrobut-1-enyl)phenol
CID 868570
1-bromo-4,5-dimethoxy-2-[(E)-2-nitroprop-1-enyl]benzene
CID 6150063
1-methoxy-2-nitro-3-[(Z)-2-nitrobut-1-enyl]benzene
CID 101110358
4-bromo-2-(2-nitrobut-1-enyl)phenol
CID 175481169
4-methoxy-1-methyl-2-[(E)-2-nitrobut-1-enyl]benzene
CID 169246544
2-methoxy-4-[(E)-2-nitrobut-1-enyl]-1-prop-2-enoxybenzene
CID 55016454
1-ethoxy-2-methoxy-3-[(Z)-2-nitrobut-1-enyl]benzene
CID 55016783
1-bromo-5-ethoxy-4-methoxy-2-[(E)-2-nitroethenyl]benzene
CID 6182368
4-bromo-2-fluoro-1-(2-nitrobut-1-enyl)benzene
CID 76912988
3,6-dimethoxy-2-(2-nitrobut-1-enyl)pyridine
CID 170310369
ethyl (Z)-3-(5-bromo-4-methoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate
CID 5475329

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,5-dimethoxy-4-(2-nitrobut-1-enyl)benzene?
The IUPAC name of 1-bromo-2,5-dimethoxy-4-(2-nitrobut-1-enyl)benzene (CID 174223066) is 1-bromo-2,5-dimethoxy-4-(2-nitrobut-1-enyl)benzene.
What is the SMILES notation for 1-bromo-2,5-dimethoxy-4-(2-nitrobut-1-enyl)benzene?
The canonical SMILES for 1-bromo-2,5-dimethoxy-4-(2-nitrobut-1-enyl)benzene is CCC(=Cc1cc(OC)c(Br)cc1OC)[N+](=O)[O-].
What is the InChIKey of 1-bromo-2,5-dimethoxy-4-(2-nitrobut-1-enyl)benzene?
The InChIKey is WQSCHZWDJVRGLM-UHFFFAOYSA-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.
What are the key properties of 1-bromo-2,5-dimethoxy-4-(2-nitrobut-1-enyl)benzene?
1-bromo-2,5-dimethoxy-4-(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-(2-nitrobut-1-enyl)benzene is sourced from PubChem (CID 174223066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).