methyl (2E,4Z)-6-fluoro-2-(1-isocyanatoethenyl)-3-methylhexa-2,4-dienoate

C11H12FNO3 — CID 118422298

IUPACmethyl (2E,4Z)-6-fluoro-2-(1-isocyanatoethenyl)-3-methylhexa-2,4-dienoate
SMILESC=C(N=C=O)/C(C(=O)OC)=C(C)\C=C/CF
InChIInChI=1S/C11H12FNO3/c1-8(5-4-6-12)10(11(15)16-3)9(2)13-7-14/h4-5H,2,6H2,1,3H3/b5-4-,10-8+
InChIKeySIVFEGQAYVZYGA-BTCMVDHLSA-N
MW225.22 g/mol
LogP1.85
Rot. Bonds5

About methyl (2E,4Z)-6-fluoro-2-(1-isocyanatoethenyl)-3-methylhexa-2,4-dienoate

methyl (2E,4Z)-6-fluoro-2-(1-isocyanatoethenyl)-3-methylhexa-2,4-dienoate (PubChem CID 118422298) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is methyl (2E,4Z)-6-fluoro-2-(1-isocyanatoethenyl)-3-methylhexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4Z)-6-fluoro-2-(1-isocyanatoethenyl)-3-methylhexa-2,4-dienoate
PubChem CID118422298
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Namemethyl (2E,4Z)-6-fluoro-2-(1-isocyanatoethenyl)-3-methylhexa-2,4-dienoate
SMILESC=C(N=C=O)/C(C(=O)OC)=C(C)\C=C/CF
InChIInChI=1S/C11H12FNO3/c1-8(5-4-6-12)10(11(15)16-3)9(2)13-7-14/h4-5H,2,6H2,1,3H3/b5-4-,10-8+
InChIKeySIVFEGQAYVZYGA-BTCMVDHLSA-N
XLogP1.85
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z)-6-fluoro-2-(1-isocyanatoethenyl)-3-methylhexa-2,4-dienoate?
The IUPAC name of methyl (2E,4Z)-6-fluoro-2-(1-isocyanatoethenyl)-3-methylhexa-2,4-dienoate (CID 118422298) is methyl (2E,4Z)-6-fluoro-2-(1-isocyanatoethenyl)-3-methylhexa-2,4-dienoate.
What is the SMILES notation for methyl (2E,4Z)-6-fluoro-2-(1-isocyanatoethenyl)-3-methylhexa-2,4-dienoate?
The canonical SMILES for methyl (2E,4Z)-6-fluoro-2-(1-isocyanatoethenyl)-3-methylhexa-2,4-dienoate is C=C(N=C=O)/C(C(=O)OC)=C(C)\C=C/CF.
What is the InChIKey of methyl (2E,4Z)-6-fluoro-2-(1-isocyanatoethenyl)-3-methylhexa-2,4-dienoate?
The InChIKey is SIVFEGQAYVZYGA-BTCMVDHLSA-N. The full InChI is InChI=1S/C11H12FNO3/c1-8(5-4-6-12)10(11(15)16-3)9(2)13-7-14/h4-5H,2,6H2,1,3H3/b5-4-,10-8+.
What are the key properties of methyl (2E,4Z)-6-fluoro-2-(1-isocyanatoethenyl)-3-methylhexa-2,4-dienoate?
methyl (2E,4Z)-6-fluoro-2-(1-isocyanatoethenyl)-3-methylhexa-2,4-dienoate has a molecular weight of 225.22 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z)-6-fluoro-2-(1-isocyanatoethenyl)-3-methylhexa-2,4-dienoate is sourced from PubChem (CID 118422298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).