fluorobenzene;isocyanatoethane

C9H10FNO — CID 174836485

IUPACfluorobenzene;isocyanatoethane
SMILESCCN=C=O.Fc1ccccc1
InChIInChI=1S/C6H5F.C3H5NO/c7-6-4-2-1-3-5-6;1-2-4-3-5/h1-5H;2H2,1H3
InChIKeyZZLRWXLWEAOZLO-UHFFFAOYSA-N
MW167.18 g/mol
LogP2.17
Rot. Bonds1

About fluorobenzene;isocyanatoethane

fluorobenzene;isocyanatoethane (PubChem CID 174836485) has the molecular formula C9H10FNO and a molecular weight of 167.18 g/mol. Its IUPAC name is fluorobenzene;isocyanatoethane.

Molecular Properties

Compound Namefluorobenzene;isocyanatoethane
PubChem CID174836485
Molecular FormulaC9H10FNO
Molecular Weight167.18 g/mol
Exact Mass167.07
IUPAC Namefluorobenzene;isocyanatoethane
SMILESCCN=C=O.Fc1ccccc1
InChIInChI=1S/C6H5F.C3H5NO/c7-6-4-2-1-3-5-6;1-2-4-3-5/h1-5H;2H2,1H3
InChIKeyZZLRWXLWEAOZLO-UHFFFAOYSA-N
XLogP2.17
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.18
LogP ≤ 52.17
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 fluorobenzene;isocyanatoethane?
The IUPAC name of fluorobenzene;isocyanatoethane (CID 174836485) is fluorobenzene;isocyanatoethane.
What is the SMILES notation for fluorobenzene;isocyanatoethane?
The canonical SMILES for fluorobenzene;isocyanatoethane is CCN=C=O.Fc1ccccc1.
What is the InChIKey of fluorobenzene;isocyanatoethane?
The InChIKey is ZZLRWXLWEAOZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F.C3H5NO/c7-6-4-2-1-3-5-6;1-2-4-3-5/h1-5H;2H2,1H3.
What are the key properties of fluorobenzene;isocyanatoethane?
fluorobenzene;isocyanatoethane has a molecular weight of 167.18 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for fluorobenzene;isocyanatoethane is sourced from PubChem (CID 174836485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).