1-bromo-4-(1-isocyanatoethenyl)benzene

C9H6BrNO — CID 117267252

IUPAC1-bromo-4-(1-isocyanatoethenyl)benzene
SMILESC=C(N=C=O)c1ccc(Br)cc1
InChIInChI=1S/C9H6BrNO/c1-7(11-6-12)8-2-4-9(10)5-3-8/h2-5H,1H2
InChIKeyIKVIPHQMVVTFON-UHFFFAOYSA-N
MW224.06 g/mol
LogP2.76
Rot. Bonds2

About 1-bromo-4-(1-isocyanatoethenyl)benzene

1-bromo-4-(1-isocyanatoethenyl)benzene (PubChem CID 117267252) has the molecular formula C9H6BrNO and a molecular weight of 224.06 g/mol. Its IUPAC name is 1-bromo-4-(1-isocyanatoethenyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(1-isocyanatoethenyl)benzene
PubChem CID117267252
Molecular FormulaC9H6BrNO
Molecular Weight224.06 g/mol
Exact Mass222.96
IUPAC Name1-bromo-4-(1-isocyanatoethenyl)benzene
SMILESC=C(N=C=O)c1ccc(Br)cc1
InChIInChI=1S/C9H6BrNO/c1-7(11-6-12)8-2-4-9(10)5-3-8/h2-5H,1H2
InChIKeyIKVIPHQMVVTFON-UHFFFAOYSA-N
XLogP2.76
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.06
LogP ≤ 52.76
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

(2E)-3-amino-3-(4-bromophenyl)prop-2-enenitrile
CID 5706853
4-Bromobenzylisothiocyanate
CID 97620
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-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
4-Bromo-2-fluoro-1-(2-isocyanatoethyl)benzene
CID 71755912
1-(1-Azidoethenyl)-4-bromobenzene
CID 13128354

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(1-isocyanatoethenyl)benzene?
The IUPAC name of 1-bromo-4-(1-isocyanatoethenyl)benzene (CID 117267252) is 1-bromo-4-(1-isocyanatoethenyl)benzene.
What is the SMILES notation for 1-bromo-4-(1-isocyanatoethenyl)benzene?
The canonical SMILES for 1-bromo-4-(1-isocyanatoethenyl)benzene is C=C(N=C=O)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(1-isocyanatoethenyl)benzene?
The InChIKey is IKVIPHQMVVTFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO/c1-7(11-6-12)8-2-4-9(10)5-3-8/h2-5H,1H2.
What are the key properties of 1-bromo-4-(1-isocyanatoethenyl)benzene?
1-bromo-4-(1-isocyanatoethenyl)benzene has a molecular weight of 224.06 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(1-isocyanatoethenyl)benzene is sourced from PubChem (CID 117267252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).