1-bromo-4-[(E)-1-isocyanatoprop-1-enyl]benzene

C10H8BrNO — CID 134988360

IUPAC1-bromo-4-[(E)-1-isocyanatoprop-1-enyl]benzene
SMILESC/C=C(/N=C=O)c1ccc(Br)cc1
InChIInChI=1S/C10H8BrNO/c1-2-10(12-7-13)8-3-5-9(11)6-4-8/h2-6H,1H3/b10-2+
InChIKeyXECWKNNVTOAFOJ-WTDSWWLTSA-N
MW238.08 g/mol
LogP3.15
Rot. Bonds2

About 1-bromo-4-[(E)-1-isocyanatoprop-1-enyl]benzene

1-bromo-4-[(E)-1-isocyanatoprop-1-enyl]benzene (PubChem CID 134988360) has the molecular formula C10H8BrNO and a molecular weight of 238.08 g/mol. Its IUPAC name is 1-bromo-4-[(E)-1-isocyanatoprop-1-enyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[(E)-1-isocyanatoprop-1-enyl]benzene
PubChem CID134988360
Molecular FormulaC10H8BrNO
Molecular Weight238.08 g/mol
Exact Mass236.98
IUPAC Name1-bromo-4-[(E)-1-isocyanatoprop-1-enyl]benzene
SMILESC/C=C(/N=C=O)c1ccc(Br)cc1
InChIInChI=1S/C10H8BrNO/c1-2-10(12-7-13)8-3-5-9(11)6-4-8/h2-6H,1H3/b10-2+
InChIKeyXECWKNNVTOAFOJ-WTDSWWLTSA-N
XLogP3.15
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-Bromobenzyl isocyanate
CID 4374617
1-bromo-4-[(1S)-1-isocyanatoethyl]benzene
CID 7568842
1-Bromo-4-(1-isocyanatoethyl)benzene
CID 610983
1-bromo-4-((1R)-1-isocyanatoethyl)benzene
CID 7018282
4-Bromo-2-(isocyanatomethyl)-1-methylbenzene
CID 12993772
4-Bromo-2-isocyanato-1-methylbenzene
CID 20526051
1-Bromo-3-(isocyanatomethyl)benzene
CID 28299304
1-Bromo-2-isocyanato-4-methylbenzene
CID 79018170
1-Bromo-4-(2-isocyanatopropyl)benzene
CID 71683639
N-(1-(4-bromophenyl)vinyl)acetamide
CID 11356870
1-(1-Azidoethenyl)-4-bromobenzene
CID 13128354
1-Bromo-4-(1-isocyanatoethenyl)benzene
CID 117267252

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(E)-1-isocyanatoprop-1-enyl]benzene?
The IUPAC name of 1-bromo-4-[(E)-1-isocyanatoprop-1-enyl]benzene (CID 134988360) is 1-bromo-4-[(E)-1-isocyanatoprop-1-enyl]benzene.
What is the SMILES notation for 1-bromo-4-[(E)-1-isocyanatoprop-1-enyl]benzene?
The canonical SMILES for 1-bromo-4-[(E)-1-isocyanatoprop-1-enyl]benzene is C/C=C(/N=C=O)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[(E)-1-isocyanatoprop-1-enyl]benzene?
The InChIKey is XECWKNNVTOAFOJ-WTDSWWLTSA-N. The full InChI is InChI=1S/C10H8BrNO/c1-2-10(12-7-13)8-3-5-9(11)6-4-8/h2-6H,1H3/b10-2+.
What are the key properties of 1-bromo-4-[(E)-1-isocyanatoprop-1-enyl]benzene?
1-bromo-4-[(E)-1-isocyanatoprop-1-enyl]benzene has a molecular weight of 238.08 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(E)-1-isocyanatoprop-1-enyl]benzene is sourced from PubChem (CID 134988360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).