1-bromo-4-[(1S)-1-isocyanatoethyl]benzene

C9H8BrNO — CID 7568842

IUPAC1-bromo-4-[(1S)-1-isocyanatoethyl]benzene
SMILESC[C@H](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/t7-/m0/s1
InChIKeyAKVAGWOVWQDTAF-ZETCQYMHSA-N
MW226.07 g/mol
LogP2.85
Rot. Bonds2

About 1-bromo-4-[(1S)-1-isocyanatoethyl]benzene

1-bromo-4-[(1S)-1-isocyanatoethyl]benzene (PubChem CID 7568842) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 1-bromo-4-[(1S)-1-isocyanatoethyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[(1S)-1-isocyanatoethyl]benzene
PubChem CID7568842
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name1-bromo-4-[(1S)-1-isocyanatoethyl]benzene
SMILESC[C@H](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/t7-/m0/s1
InChIKeyAKVAGWOVWQDTAF-ZETCQYMHSA-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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(1S)-1-isocyanatoethyl]benzene?
The IUPAC name of 1-bromo-4-[(1S)-1-isocyanatoethyl]benzene (CID 7568842) is 1-bromo-4-[(1S)-1-isocyanatoethyl]benzene.
What is the SMILES notation for 1-bromo-4-[(1S)-1-isocyanatoethyl]benzene?
The canonical SMILES for 1-bromo-4-[(1S)-1-isocyanatoethyl]benzene is C[C@H](N=C=O)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[(1S)-1-isocyanatoethyl]benzene?
The InChIKey is AKVAGWOVWQDTAF-ZETCQYMHSA-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/t7-/m0/s1.
What are the key properties of 1-bromo-4-[(1S)-1-isocyanatoethyl]benzene?
1-bromo-4-[(1S)-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-[(1S)-1-isocyanatoethyl]benzene is sourced from PubChem (CID 7568842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).