1-bromo-3-fluoro-2-(isocyanatomethyl)benzene

C8H5BrFNO — CID 83402383

IUPAC1-bromo-3-fluoro-2-(isocyanatomethyl)benzene
SMILESO=C=NCc1c(F)cccc1Br
InChIInChI=1S/C8H5BrFNO/c9-7-2-1-3-8(10)6(7)4-11-5-12/h1-3H,4H2
InChIKeyOLADWEJSTPKCLE-UHFFFAOYSA-N
MW230.04 g/mol
LogP2.42
Rot. Bonds2

About 1-bromo-3-fluoro-2-(isocyanatomethyl)benzene

1-bromo-3-fluoro-2-(isocyanatomethyl)benzene (PubChem CID 83402383) has the molecular formula C8H5BrFNO and a molecular weight of 230.04 g/mol. Its IUPAC name is 1-bromo-3-fluoro-2-(isocyanatomethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-fluoro-2-(isocyanatomethyl)benzene
PubChem CID83402383
Molecular FormulaC8H5BrFNO
Molecular Weight230.04 g/mol
Exact Mass228.95
IUPAC Name1-bromo-3-fluoro-2-(isocyanatomethyl)benzene
SMILESO=C=NCc1c(F)cccc1Br
InChIInChI=1S/C8H5BrFNO/c9-7-2-1-3-8(10)6(7)4-11-5-12/h1-3H,4H2
InChIKeyOLADWEJSTPKCLE-UHFFFAOYSA-N
XLogP2.42
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.04
LogP ≤ 52.42
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-3-fluoro-2-(isocyanatomethyl)benzene?
The IUPAC name of 1-bromo-3-fluoro-2-(isocyanatomethyl)benzene (CID 83402383) is 1-bromo-3-fluoro-2-(isocyanatomethyl)benzene.
What is the SMILES notation for 1-bromo-3-fluoro-2-(isocyanatomethyl)benzene?
The canonical SMILES for 1-bromo-3-fluoro-2-(isocyanatomethyl)benzene is O=C=NCc1c(F)cccc1Br.
What is the InChIKey of 1-bromo-3-fluoro-2-(isocyanatomethyl)benzene?
The InChIKey is OLADWEJSTPKCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNO/c9-7-2-1-3-8(10)6(7)4-11-5-12/h1-3H,4H2.
What are the key properties of 1-bromo-3-fluoro-2-(isocyanatomethyl)benzene?
1-bromo-3-fluoro-2-(isocyanatomethyl)benzene has a molecular weight of 230.04 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluoro-2-(isocyanatomethyl)benzene is sourced from PubChem (CID 83402383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).