methyl (4E)-4-ethylidene-5-fluoro-3-iminocyclohexa-1,5-diene-1-carboxylate

C10H10FNO2 — CID 144524458

IUPACmethyl (4E)-4-ethylidene-5-fluoro-3-iminocyclohexa-1,5-diene-1-carboxylate
SMILES[H]/N=C1\C=C(C(=O)OC)C=C(F)\C1=C\C
InChIInChI=1S/C10H10FNO2/c1-3-7-8(11)4-6(5-9(7)12)10(13)14-2/h3-5,12H,1-2H3/b7-3-,12-9+
InChIKeyKUBDFLGZQORSST-NBNYHDEESA-N
MW195.19 g/mol
LogP1.92
Rot. Bonds1

About methyl (4E)-4-ethylidene-5-fluoro-3-iminocyclohexa-1,5-diene-1-carboxylate

methyl (4E)-4-ethylidene-5-fluoro-3-iminocyclohexa-1,5-diene-1-carboxylate (PubChem CID 144524458) has the molecular formula C10H10FNO2 and a molecular weight of 195.19 g/mol. Its IUPAC name is methyl (4E)-4-ethylidene-5-fluoro-3-iminocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4E)-4-ethylidene-5-fluoro-3-iminocyclohexa-1,5-diene-1-carboxylate
PubChem CID144524458
Molecular FormulaC10H10FNO2
Molecular Weight195.19 g/mol
Exact Mass195.07
IUPAC Namemethyl (4E)-4-ethylidene-5-fluoro-3-iminocyclohexa-1,5-diene-1-carboxylate
SMILES[H]/N=C1\C=C(C(=O)OC)C=C(F)\C1=C\C
InChIInChI=1S/C10H10FNO2/c1-3-7-8(11)4-6(5-9(7)12)10(13)14-2/h3-5,12H,1-2H3/b7-3-,12-9+
InChIKeyKUBDFLGZQORSST-NBNYHDEESA-N
XLogP1.92
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.19
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-2-(2-fluoroethanimidoyl)but-2-enoate
CID 123197368
methyl 6-fluoro-2H-indole-5-carboxylate
CID 150743225
fluoro (3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylate
CID 156896221
Methoxycarbonyl-o-benzoquinone diimine
CID 129738302
Methyl 4-aminooxyiminocyclohexa-1,5-diene-1-carboxylate
CID 53918569
Methyl 3-diazocyclohexa-1,5-diene-1-carboxylate
CID 54147688
Methyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride
CID 70547433
Ethyl 4-chloroiminocyclohexa-1,5-diene-1-carboxylate
CID 70561699
Methyl 4-hydroxyiminocyclohexa-1,5-diene-1-carboxylate
CID 87356054
Methyl 3,4-diiminocyclohexa-1,5-diene-1-carboxylate
CID 89322291
Methyl 4-diazocyclohexa-1,5-diene-1-carboxylate
CID 90098303
methyl (Z)-5-imino-4-methyl-2-methylidenehex-3-enoate
CID 135175009

Frequently Asked Questions

What is the IUPAC name of methyl (4E)-4-ethylidene-5-fluoro-3-iminocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl (4E)-4-ethylidene-5-fluoro-3-iminocyclohexa-1,5-diene-1-carboxylate (CID 144524458) is methyl (4E)-4-ethylidene-5-fluoro-3-iminocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl (4E)-4-ethylidene-5-fluoro-3-iminocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl (4E)-4-ethylidene-5-fluoro-3-iminocyclohexa-1,5-diene-1-carboxylate is [H]/N=C1\C=C(C(=O)OC)C=C(F)\C1=C\C.
What is the InChIKey of methyl (4E)-4-ethylidene-5-fluoro-3-iminocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is KUBDFLGZQORSST-NBNYHDEESA-N. The full InChI is InChI=1S/C10H10FNO2/c1-3-7-8(11)4-6(5-9(7)12)10(13)14-2/h3-5,12H,1-2H3/b7-3-,12-9+.
What are the key properties of methyl (4E)-4-ethylidene-5-fluoro-3-iminocyclohexa-1,5-diene-1-carboxylate?
methyl (4E)-4-ethylidene-5-fluoro-3-iminocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 195.19 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-4-ethylidene-5-fluoro-3-iminocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 144524458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).