(3Z)-2-fluoro-5-isocyanatohexa-1,3,5-triene

C7H6FNO — CID 134331499

IUPAC(3Z)-2-fluoro-5-isocyanatohexa-1,3,5-triene
SMILESC=C(F)/C=C\C(=C)N=C=O
InChIInChI=1S/C7H6FNO/c1-6(8)3-4-7(2)9-5-10/h3-4H,1-2H2/b4-3-
InChIKeyORKQPLBQRLALSC-ARJAWSKDSA-N
MW139.13 g/mol
LogP1.88
Rot. Bonds3

About (3Z)-2-fluoro-5-isocyanatohexa-1,3,5-triene

(3Z)-2-fluoro-5-isocyanatohexa-1,3,5-triene (PubChem CID 134331499) has the molecular formula C7H6FNO and a molecular weight of 139.13 g/mol. Its IUPAC name is (3Z)-2-fluoro-5-isocyanatohexa-1,3,5-triene.

Molecular Properties

Compound Name(3Z)-2-fluoro-5-isocyanatohexa-1,3,5-triene
PubChem CID134331499
Molecular FormulaC7H6FNO
Molecular Weight139.13 g/mol
Exact Mass139.04
IUPAC Name(3Z)-2-fluoro-5-isocyanatohexa-1,3,5-triene
SMILESC=C(F)/C=C\C(=C)N=C=O
InChIInChI=1S/C7H6FNO/c1-6(8)3-4-7(2)9-5-10/h3-4H,1-2H2/b4-3-
InChIKeyORKQPLBQRLALSC-ARJAWSKDSA-N
XLogP1.88
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.13
LogP ≤ 51.88
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-2-fluoro-5-isocyanatohexa-1,3,5-triene?
The IUPAC name of (3Z)-2-fluoro-5-isocyanatohexa-1,3,5-triene (CID 134331499) is (3Z)-2-fluoro-5-isocyanatohexa-1,3,5-triene.
What is the SMILES notation for (3Z)-2-fluoro-5-isocyanatohexa-1,3,5-triene?
The canonical SMILES for (3Z)-2-fluoro-5-isocyanatohexa-1,3,5-triene is C=C(F)/C=C\C(=C)N=C=O.
What is the InChIKey of (3Z)-2-fluoro-5-isocyanatohexa-1,3,5-triene?
The InChIKey is ORKQPLBQRLALSC-ARJAWSKDSA-N. The full InChI is InChI=1S/C7H6FNO/c1-6(8)3-4-7(2)9-5-10/h3-4H,1-2H2/b4-3-.
What are the key properties of (3Z)-2-fluoro-5-isocyanatohexa-1,3,5-triene?
(3Z)-2-fluoro-5-isocyanatohexa-1,3,5-triene has a molecular weight of 139.13 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-fluoro-5-isocyanatohexa-1,3,5-triene is sourced from PubChem (CID 134331499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).