1-bromo-4-(1-isocyanatoethyl)benzene

C9H8BrNO — CID 610983

IUPAC1-bromo-4-(1-isocyanatoethyl)benzene
SMILESCC(N=C=O)c1ccc(Br)cc1
InChIInChI=1S/C9H8BrNO/c1-7(11-6-12)8-2-4-9(10)5-3-8/h2-5,7H,1H3
InChIKeyAKVAGWOVWQDTAF-UHFFFAOYSA-N
MW226.07 g/mol
LogP2.85
Rot. Bonds2

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

1-bromo-4-(1-isocyanatoethyl)benzene (PubChem CID 610983) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 1-bromo-4-(1-isocyanatoethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(1-isocyanatoethyl)benzene
PubChem CID610983
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name1-bromo-4-(1-isocyanatoethyl)benzene
SMILESCC(N=C=O)c1ccc(Br)cc1
InChIInChI=1S/C9H8BrNO/c1-7(11-6-12)8-2-4-9(10)5-3-8/h2-5,7H,1H3
InChIKeyAKVAGWOVWQDTAF-UHFFFAOYSA-N
XLogP2.85
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 52.85
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

1-bromo-4-(1-isocyanato-2-methylpropyl)benzene
CID 82088381
[(1S)-1-isocyanatoethyl]benzene
CID 2724173
1-isocyanato-4-(1-isocyanatoethyl)benzene
CID 22025760
1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene
CID 154659580
2-(4-bromophenyl)-2-isocyanatoacetaldehyde
CID 174903715
(3R,4S)-4-(4-bromophenyl)-4-hydroxy-3-methylbutan-2-one
CID 129404262
2,5-bis(1-isocyanatoethyl)thiophene
CID 174793834
(2R)-2-(4-bromophenyl)propanal
CID 39243198
(1R,2R)-1,2-bis(4-bromophenyl)ethane-1,2-diol
CID 11046931
(1S)-1-(4-bromophenyl)-N-[1-(4-bromophenyl)ethyl]ethanamine
CID 81353910
(1S)-1-(4-bromophenyl)ethanamine;hydrochloride
CID 53484870
1-fluoro-2-(1-isocyanatoethyl)benzene
CID 63109861

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(1-isocyanatoethyl)benzene?
The IUPAC name of 1-bromo-4-(1-isocyanatoethyl)benzene (CID 610983) is 1-bromo-4-(1-isocyanatoethyl)benzene.
What is the SMILES notation for 1-bromo-4-(1-isocyanatoethyl)benzene?
The canonical SMILES for 1-bromo-4-(1-isocyanatoethyl)benzene is CC(N=C=O)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(1-isocyanatoethyl)benzene?
The InChIKey is AKVAGWOVWQDTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c1-7(11-6-12)8-2-4-9(10)5-3-8/h2-5,7H,1H3.
What are the key properties of 1-bromo-4-(1-isocyanatoethyl)benzene?
1-bromo-4-(1-isocyanatoethyl)benzene has a molecular weight of 226.07 g/mol, XLogP of 2.85, 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-isocyanatoethyl)benzene is sourced from PubChem (CID 610983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).