ethyl (Z)-2-fluoro-7-imino-6-oxohept-2-enoate

C9H12FNO3 — CID 11344684

IUPACethyl (Z)-2-fluoro-7-imino-6-oxohept-2-enoate
SMILES[H]/N=C/C(=O)CC/C=C(\F)C(=O)OCC
InChIInChI=1S/C9H12FNO3/c1-2-14-9(13)8(10)5-3-4-7(12)6-11/h5-6,11H,2-4H2,1H3/b8-5-,11-6+
InChIKeyHQRUKQYUZHTIEY-CWQCMXISSA-N
MW201.20 g/mol
LogP1.40
Rot. Bonds6

About ethyl (Z)-2-fluoro-7-imino-6-oxohept-2-enoate

ethyl (Z)-2-fluoro-7-imino-6-oxohept-2-enoate (PubChem CID 11344684) has the molecular formula C9H12FNO3 and a molecular weight of 201.20 g/mol. Its IUPAC name is ethyl (Z)-2-fluoro-7-imino-6-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-fluoro-7-imino-6-oxohept-2-enoate
PubChem CID11344684
Molecular FormulaC9H12FNO3
Molecular Weight201.20 g/mol
Exact Mass201.08
IUPAC Nameethyl (Z)-2-fluoro-7-imino-6-oxohept-2-enoate
SMILES[H]/N=C/C(=O)CC/C=C(\F)C(=O)OCC
InChIInChI=1S/C9H12FNO3/c1-2-14-9(13)8(10)5-3-4-7(12)6-11/h5-6,11H,2-4H2,1H3/b8-5-,11-6+
InChIKeyHQRUKQYUZHTIEY-CWQCMXISSA-N
XLogP1.40
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl (Z)-2-fluorohexadec-2-enoate
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ethyl (2S)-2-amino-6-imino-5-oxohexanoate
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ethyl (E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoate
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ethyl (E)-2-fluoro-5,5-dimethylhex-2-enoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-fluoro-7-imino-6-oxohept-2-enoate?
The IUPAC name of ethyl (Z)-2-fluoro-7-imino-6-oxohept-2-enoate (CID 11344684) is ethyl (Z)-2-fluoro-7-imino-6-oxohept-2-enoate.
What is the SMILES notation for ethyl (Z)-2-fluoro-7-imino-6-oxohept-2-enoate?
The canonical SMILES for ethyl (Z)-2-fluoro-7-imino-6-oxohept-2-enoate is [H]/N=C/C(=O)CC/C=C(\F)C(=O)OCC.
What is the InChIKey of ethyl (Z)-2-fluoro-7-imino-6-oxohept-2-enoate?
The InChIKey is HQRUKQYUZHTIEY-CWQCMXISSA-N. The full InChI is InChI=1S/C9H12FNO3/c1-2-14-9(13)8(10)5-3-4-7(12)6-11/h5-6,11H,2-4H2,1H3/b8-5-,11-6+.
What are the key properties of ethyl (Z)-2-fluoro-7-imino-6-oxohept-2-enoate?
ethyl (Z)-2-fluoro-7-imino-6-oxohept-2-enoate has a molecular weight of 201.20 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-fluoro-7-imino-6-oxohept-2-enoate is sourced from PubChem (CID 11344684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).