diethyl 4-methanimidoylpent-2-enedioate

C10H15NO4 — CID 57096989

IUPACdiethyl 4-methanimidoylpent-2-enedioate
SMILES[H]/N=C/C(C=CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C10H15NO4/c1-3-14-9(12)6-5-8(7-11)10(13)15-4-2/h5-8,11H,3-4H2,1-2H3/b6-5?,11-7+
InChIKeyYWAXIFWEVROXCD-OIGRYENSSA-N
MW213.23 g/mol
LogP0.93
Rot. Bonds6

About diethyl 4-methanimidoylpent-2-enedioate

diethyl 4-methanimidoylpent-2-enedioate (PubChem CID 57096989) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is diethyl 4-methanimidoylpent-2-enedioate.

Molecular Properties

Compound Namediethyl 4-methanimidoylpent-2-enedioate
PubChem CID57096989
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Namediethyl 4-methanimidoylpent-2-enedioate
SMILES[H]/N=C/C(C=CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C10H15NO4/c1-3-14-9(12)6-5-8(7-11)10(13)15-4-2/h5-8,11H,3-4H2,1-2H3/b6-5?,11-7+
InChIKeyYWAXIFWEVROXCD-OIGRYENSSA-N
XLogP0.93
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-Methanimidoyl-2,5-dihydropyran-6-one
CID 57111617
Dibutyl 4-methanimidoylpent-2-enedioate
CID 57276320
Dimethyl 4-(tert-butyliminomethyl)pent-2-enedioate
CID 90976962
Methyl 4-methanimidoylcyclohexa-1,5-diene-1-carboxylate
CID 91097680
5-O-ethanimidoyl 1-O-methyl (E)-pent-2-enedioate
CID 164122325
ethyl (Z)-2-[(Z)-3-imino-2-methylprop-1-enyl]pent-2-enoate
CID 174251292

Frequently Asked Questions

What is the IUPAC name of diethyl 4-methanimidoylpent-2-enedioate?
The IUPAC name of diethyl 4-methanimidoylpent-2-enedioate (CID 57096989) is diethyl 4-methanimidoylpent-2-enedioate.
What is the SMILES notation for diethyl 4-methanimidoylpent-2-enedioate?
The canonical SMILES for diethyl 4-methanimidoylpent-2-enedioate is [H]/N=C/C(C=CC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 4-methanimidoylpent-2-enedioate?
The InChIKey is YWAXIFWEVROXCD-OIGRYENSSA-N. The full InChI is InChI=1S/C10H15NO4/c1-3-14-9(12)6-5-8(7-11)10(13)15-4-2/h5-8,11H,3-4H2,1-2H3/b6-5?,11-7+.
What are the key properties of diethyl 4-methanimidoylpent-2-enedioate?
diethyl 4-methanimidoylpent-2-enedioate has a molecular weight of 213.23 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-methanimidoylpent-2-enedioate is sourced from PubChem (CID 57096989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).