1-bromo-4-(2-isocyanatoprop-2-enyl)benzene

C10H8BrNO — CID 117267227

IUPAC1-bromo-4-(2-isocyanatoprop-2-enyl)benzene
SMILESC=C(Cc1ccc(Br)cc1)N=C=O
InChIInChI=1S/C10H8BrNO/c1-8(12-7-13)6-9-2-4-10(11)5-3-9/h2-5H,1,6H2
InChIKeyWHPRTLUONUNYPZ-UHFFFAOYSA-N
MW238.08 g/mol
LogP2.84
Rot. Bonds3

About 1-bromo-4-(2-isocyanatoprop-2-enyl)benzene

1-bromo-4-(2-isocyanatoprop-2-enyl)benzene (PubChem CID 117267227) has the molecular formula C10H8BrNO and a molecular weight of 238.08 g/mol. Its IUPAC name is 1-bromo-4-(2-isocyanatoprop-2-enyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(2-isocyanatoprop-2-enyl)benzene
PubChem CID117267227
Molecular FormulaC10H8BrNO
Molecular Weight238.08 g/mol
Exact Mass236.98
IUPAC Name1-bromo-4-(2-isocyanatoprop-2-enyl)benzene
SMILESC=C(Cc1ccc(Br)cc1)N=C=O
InChIInChI=1S/C10H8BrNO/c1-8(12-7-13)6-9-2-4-10(11)5-3-9/h2-5H,1,6H2
InChIKeyWHPRTLUONUNYPZ-UHFFFAOYSA-N
XLogP2.84
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 52.84
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-(2-isocyanatoprop-2-enyl)benzene?
The IUPAC name of 1-bromo-4-(2-isocyanatoprop-2-enyl)benzene (CID 117267227) is 1-bromo-4-(2-isocyanatoprop-2-enyl)benzene.
What is the SMILES notation for 1-bromo-4-(2-isocyanatoprop-2-enyl)benzene?
The canonical SMILES for 1-bromo-4-(2-isocyanatoprop-2-enyl)benzene is C=C(Cc1ccc(Br)cc1)N=C=O.
What is the InChIKey of 1-bromo-4-(2-isocyanatoprop-2-enyl)benzene?
The InChIKey is WHPRTLUONUNYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO/c1-8(12-7-13)6-9-2-4-10(11)5-3-9/h2-5H,1,6H2.
What are the key properties of 1-bromo-4-(2-isocyanatoprop-2-enyl)benzene?
1-bromo-4-(2-isocyanatoprop-2-enyl)benzene has a molecular weight of 238.08 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2-isocyanatoprop-2-enyl)benzene is sourced from PubChem (CID 117267227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).