methyl 2-ethyl-5-fluoro-7-iminocyclohepta-1,5-diene-1-carboxylate

C11H14FNO2 — CID 123458178

IUPACmethyl 2-ethyl-5-fluoro-7-iminocyclohepta-1,5-diene-1-carboxylate
SMILES[H]/N=C1\C=C(F)CCC(CC)=C1C(=O)OC
InChIInChI=1S/C11H14FNO2/c1-3-7-4-5-8(12)6-9(13)10(7)11(14)15-2/h6,13H,3-5H2,1-2H3/b13-9+
InChIKeyYXYPIZVWNGMRIX-UKTHLTGXSA-N
MW211.24 g/mol
LogP2.53
Rot. Bonds2

About methyl 2-ethyl-5-fluoro-7-iminocyclohepta-1,5-diene-1-carboxylate

methyl 2-ethyl-5-fluoro-7-iminocyclohepta-1,5-diene-1-carboxylate (PubChem CID 123458178) has the molecular formula C11H14FNO2 and a molecular weight of 211.24 g/mol. Its IUPAC name is methyl 2-ethyl-5-fluoro-7-iminocyclohepta-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-5-fluoro-7-iminocyclohepta-1,5-diene-1-carboxylate
PubChem CID123458178
Molecular FormulaC11H14FNO2
Molecular Weight211.24 g/mol
Exact Mass211.10
IUPAC Namemethyl 2-ethyl-5-fluoro-7-iminocyclohepta-1,5-diene-1-carboxylate
SMILES[H]/N=C1\C=C(F)CCC(CC)=C1C(=O)OC
InChIInChI=1S/C11H14FNO2/c1-3-7-4-5-8(12)6-9(13)10(7)11(14)15-2/h6,13H,3-5H2,1-2H3/b13-9+
InChIKeyYXYPIZVWNGMRIX-UKTHLTGXSA-N
XLogP2.53
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 52.53
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 2-(5-iminocyclohex-3-en-1-ylidene)acetate
CID 90935197
Methyl 8-imino-7-methylcycloocta-1,6-diene-1-carboxylate
CID 91293262
methyl (2E)-2-ethylidene-3-iminopentanoate
CID 123524411
Methyl 7-imino-4-methylcyclohepta-1,5-diene-1-carboxylate
CID 123530923
methyl (E)-2-ethyl-5-imino-3-methylhex-2-enoate
CID 123698421

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-5-fluoro-7-iminocyclohepta-1,5-diene-1-carboxylate?
The IUPAC name of methyl 2-ethyl-5-fluoro-7-iminocyclohepta-1,5-diene-1-carboxylate (CID 123458178) is methyl 2-ethyl-5-fluoro-7-iminocyclohepta-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 2-ethyl-5-fluoro-7-iminocyclohepta-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 2-ethyl-5-fluoro-7-iminocyclohepta-1,5-diene-1-carboxylate is [H]/N=C1\C=C(F)CCC(CC)=C1C(=O)OC.
What is the InChIKey of methyl 2-ethyl-5-fluoro-7-iminocyclohepta-1,5-diene-1-carboxylate?
The InChIKey is YXYPIZVWNGMRIX-UKTHLTGXSA-N. The full InChI is InChI=1S/C11H14FNO2/c1-3-7-4-5-8(12)6-9(13)10(7)11(14)15-2/h6,13H,3-5H2,1-2H3/b13-9+.
What are the key properties of methyl 2-ethyl-5-fluoro-7-iminocyclohepta-1,5-diene-1-carboxylate?
methyl 2-ethyl-5-fluoro-7-iminocyclohepta-1,5-diene-1-carboxylate has a molecular weight of 211.24 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-5-fluoro-7-iminocyclohepta-1,5-diene-1-carboxylate is sourced from PubChem (CID 123458178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).