1-(4-bromobut-1-enyl)-2-methoxy-4-nitrobenzene

C11H12BrNO3 — CID 170498122

IUPAC1-(4-bromobut-1-enyl)-2-methoxy-4-nitrobenzene
SMILESCOc1cc([N+](=O)[O-])ccc1C=CCCBr
InChIInChI=1S/C11H12BrNO3/c1-16-11-8-10(13(14)15)6-5-9(11)4-2-3-7-12/h2,4-6,8H,3,7H2,1H3
InChIKeyLLBGQNCEOMBZQL-UHFFFAOYSA-N
MW286.13 g/mol
LogP3.40
Rot. Bonds5

About 1-(4-bromobut-1-enyl)-2-methoxy-4-nitrobenzene

1-(4-bromobut-1-enyl)-2-methoxy-4-nitrobenzene (PubChem CID 170498122) has the molecular formula C11H12BrNO3 and a molecular weight of 286.13 g/mol. Its IUPAC name is 1-(4-bromobut-1-enyl)-2-methoxy-4-nitrobenzene.

Molecular Properties

Compound Name1-(4-bromobut-1-enyl)-2-methoxy-4-nitrobenzene
PubChem CID170498122
Molecular FormulaC11H12BrNO3
Molecular Weight286.13 g/mol
Exact Mass285.00
IUPAC Name1-(4-bromobut-1-enyl)-2-methoxy-4-nitrobenzene
SMILESCOc1cc([N+](=O)[O-])ccc1C=CCCBr
InChIInChI=1S/C11H12BrNO3/c1-16-11-8-10(13(14)15)6-5-9(11)4-2-3-7-12/h2,4-6,8H,3,7H2,1H3
InChIKeyLLBGQNCEOMBZQL-UHFFFAOYSA-N
XLogP3.40
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-bromobut-1-enyl)-5-nitrobenzoate
CID 170498363
3-(2-methoxy-4-nitrophenyl)prop-2-enal
CID 169459664
2-methoxy-4-nitrobenzaldehyde
CID 2759599
4-(4-bromobut-1-enyl)-3-methoxybenzoic acid
CID 170498008
1-[2-(2,4-dimethoxyphenyl)ethenyl]-2,4-dinitrobenzene
CID 4178347
(E)-3-(2-methoxy-5-nitrophenyl)prop-2-enal
CID 5381132
2,4-dimethoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 6000919
ethane;2-methoxy-4-nitrophenol
CID 91188946
2-(2-methoxy-4-nitrophenyl)sulfanylacetaldehyde
CID 56766555
3-(2-methoxy-5-nitrophenoxy)propanal
CID 63038722
2-methoxy-4-nitrobenzenethiol
CID 22148741
1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene
CID 22326897

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobut-1-enyl)-2-methoxy-4-nitrobenzene?
The IUPAC name of 1-(4-bromobut-1-enyl)-2-methoxy-4-nitrobenzene (CID 170498122) is 1-(4-bromobut-1-enyl)-2-methoxy-4-nitrobenzene.
What is the SMILES notation for 1-(4-bromobut-1-enyl)-2-methoxy-4-nitrobenzene?
The canonical SMILES for 1-(4-bromobut-1-enyl)-2-methoxy-4-nitrobenzene is COc1cc([N+](=O)[O-])ccc1C=CCCBr.
What is the InChIKey of 1-(4-bromobut-1-enyl)-2-methoxy-4-nitrobenzene?
The InChIKey is LLBGQNCEOMBZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-16-11-8-10(13(14)15)6-5-9(11)4-2-3-7-12/h2,4-6,8H,3,7H2,1H3.
What are the key properties of 1-(4-bromobut-1-enyl)-2-methoxy-4-nitrobenzene?
1-(4-bromobut-1-enyl)-2-methoxy-4-nitrobenzene has a molecular weight of 286.13 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobut-1-enyl)-2-methoxy-4-nitrobenzene is sourced from PubChem (CID 170498122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).