ethane;(Z)-5-(2-fluoroethylamino)-2-imino-5-oxopent-3-enoic acid

C9H15FN2O3 — CID 155700047

IUPACethane;(Z)-5-(2-fluoroethylamino)-2-imino-5-oxopent-3-enoic acid
SMILESCC.[H]/N=C(/C=C\C(=O)NCCF)C(=O)O
InChIInChI=1S/C7H9FN2O3.C2H6/c8-3-4-10-6(11)2-1-5(9)7(12)13;1-2/h1-2,9H,3-4H2,(H,10,11)(H,12,13);1-2H3/b2-1-,9-5-;
InChIKeyXMDXEBBXZBIMKY-FPKSYKQCSA-N
MW218.23 g/mol
LogP0.76
Rot. Bonds5

About ethane;(Z)-5-(2-fluoroethylamino)-2-imino-5-oxopent-3-enoic acid

ethane;(Z)-5-(2-fluoroethylamino)-2-imino-5-oxopent-3-enoic acid (PubChem CID 155700047) has the molecular formula C9H15FN2O3 and a molecular weight of 218.23 g/mol. Its IUPAC name is ethane;(Z)-5-(2-fluoroethylamino)-2-imino-5-oxopent-3-enoic acid.

Molecular Properties

Compound Nameethane;(Z)-5-(2-fluoroethylamino)-2-imino-5-oxopent-3-enoic acid
PubChem CID155700047
Molecular FormulaC9H15FN2O3
Molecular Weight218.23 g/mol
Exact Mass218.11
IUPAC Nameethane;(Z)-5-(2-fluoroethylamino)-2-imino-5-oxopent-3-enoic acid
SMILESCC.[H]/N=C(/C=C\C(=O)NCCF)C(=O)O
InChIInChI=1S/C7H9FN2O3.C2H6/c8-3-4-10-6(11)2-1-5(9)7(12)13;1-2/h1-2,9H,3-4H2,(H,10,11)(H,12,13);1-2H3/b2-1-,9-5-;
InChIKeyXMDXEBBXZBIMKY-FPKSYKQCSA-N
XLogP0.76
TPSA90.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-5-(2-fluoroethylamino)-2-imino-5-oxopent-3-enoic acid?
The IUPAC name of ethane;(Z)-5-(2-fluoroethylamino)-2-imino-5-oxopent-3-enoic acid (CID 155700047) is ethane;(Z)-5-(2-fluoroethylamino)-2-imino-5-oxopent-3-enoic acid.
What is the SMILES notation for ethane;(Z)-5-(2-fluoroethylamino)-2-imino-5-oxopent-3-enoic acid?
The canonical SMILES for ethane;(Z)-5-(2-fluoroethylamino)-2-imino-5-oxopent-3-enoic acid is CC.[H]/N=C(/C=C\C(=O)NCCF)C(=O)O.
What is the InChIKey of ethane;(Z)-5-(2-fluoroethylamino)-2-imino-5-oxopent-3-enoic acid?
The InChIKey is XMDXEBBXZBIMKY-FPKSYKQCSA-N. The full InChI is InChI=1S/C7H9FN2O3.C2H6/c8-3-4-10-6(11)2-1-5(9)7(12)13;1-2/h1-2,9H,3-4H2,(H,10,11)(H,12,13);1-2H3/b2-1-,9-5-;.
What are the key properties of ethane;(Z)-5-(2-fluoroethylamino)-2-imino-5-oxopent-3-enoic acid?
ethane;(Z)-5-(2-fluoroethylamino)-2-imino-5-oxopent-3-enoic acid has a molecular weight of 218.23 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-5-(2-fluoroethylamino)-2-imino-5-oxopent-3-enoic acid is sourced from PubChem (CID 155700047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).