(Z)-2-ethyl-3-(methyliminomethyl)but-2-enedioic acid

C8H11NO4 — CID 123915460

IUPAC(Z)-2-ethyl-3-(methyliminomethyl)but-2-enedioic acid
SMILESCC/C(C(=O)O)=C(\C=N\C)C(=O)O
InChIInChI=1S/C8H11NO4/c1-3-5(7(10)11)6(4-9-2)8(12)13/h4H,3H2,1-2H3,(H,10,11)(H,12,13)/b6-5-,9-4+
InChIKeyOUQQQGGQRXOTAR-CXBDEZGUSA-N
MW185.18 g/mol
LogP0.56
Rot. Bonds4

About (Z)-2-ethyl-3-(methyliminomethyl)but-2-enedioic acid

(Z)-2-ethyl-3-(methyliminomethyl)but-2-enedioic acid (PubChem CID 123915460) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is (Z)-2-ethyl-3-(methyliminomethyl)but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-3-(methyliminomethyl)but-2-enedioic acid
PubChem CID123915460
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name(Z)-2-ethyl-3-(methyliminomethyl)but-2-enedioic acid
SMILESCC/C(C(=O)O)=C(\C=N\C)C(=O)O
InChIInChI=1S/C8H11NO4/c1-3-5(7(10)11)6(4-9-2)8(12)13/h4H,3H2,1-2H3,(H,10,11)(H,12,13)/b6-5-,9-4+
InChIKeyOUQQQGGQRXOTAR-CXBDEZGUSA-N
XLogP0.56
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.56
H-Bond Donors ≤ 52
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 (Z)-2-ethyl-3-(methyliminomethyl)but-2-enedioic acid?
The IUPAC name of (Z)-2-ethyl-3-(methyliminomethyl)but-2-enedioic acid (CID 123915460) is (Z)-2-ethyl-3-(methyliminomethyl)but-2-enedioic acid.
What is the SMILES notation for (Z)-2-ethyl-3-(methyliminomethyl)but-2-enedioic acid?
The canonical SMILES for (Z)-2-ethyl-3-(methyliminomethyl)but-2-enedioic acid is CC/C(C(=O)O)=C(\C=N\C)C(=O)O.
What is the InChIKey of (Z)-2-ethyl-3-(methyliminomethyl)but-2-enedioic acid?
The InChIKey is OUQQQGGQRXOTAR-CXBDEZGUSA-N. The full InChI is InChI=1S/C8H11NO4/c1-3-5(7(10)11)6(4-9-2)8(12)13/h4H,3H2,1-2H3,(H,10,11)(H,12,13)/b6-5-,9-4+.
What are the key properties of (Z)-2-ethyl-3-(methyliminomethyl)but-2-enedioic acid?
(Z)-2-ethyl-3-(methyliminomethyl)but-2-enedioic acid has a molecular weight of 185.18 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-3-(methyliminomethyl)but-2-enedioic acid is sourced from PubChem (CID 123915460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).