(E,4E)-2-methyl-4-[(methylideneamino)methylidene]pent-2-enedioic acid

C8H9NO4 — CID 166769208

IUPAC(E,4E)-2-methyl-4-[(methylideneamino)methylidene]pent-2-enedioic acid
SMILESC=N/C=C(\C=C(/C)C(=O)O)C(=O)O
InChIInChI=1S/C8H9NO4/c1-5(7(10)11)3-6(4-9-2)8(12)13/h3-4H,2H2,1H3,(H,10,11)(H,12,13)/b5-3+,6-4+
InChIKeyLKKMQUVGIBOJKZ-GGWOSOGESA-N
MW183.16 g/mol
LogP0.69
Rot. Bonds4

About (E,4E)-2-methyl-4-[(methylideneamino)methylidene]pent-2-enedioic acid

(E,4E)-2-methyl-4-[(methylideneamino)methylidene]pent-2-enedioic acid (PubChem CID 166769208) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is (E,4E)-2-methyl-4-[(methylideneamino)methylidene]pent-2-enedioic acid.

Molecular Properties

Compound Name(E,4E)-2-methyl-4-[(methylideneamino)methylidene]pent-2-enedioic acid
PubChem CID166769208
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name(E,4E)-2-methyl-4-[(methylideneamino)methylidene]pent-2-enedioic acid
SMILESC=N/C=C(\C=C(/C)C(=O)O)C(=O)O
InChIInChI=1S/C8H9NO4/c1-5(7(10)11)3-6(4-9-2)8(12)13/h3-4H,2H2,1H3,(H,10,11)(H,12,13)/b5-3+,6-4+
InChIKeyLKKMQUVGIBOJKZ-GGWOSOGESA-N
XLogP0.69
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.69
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4E)-2-methyl-4-[(methylideneamino)methylidene]pent-2-enedioic acid?
The IUPAC name of (E,4E)-2-methyl-4-[(methylideneamino)methylidene]pent-2-enedioic acid (CID 166769208) is (E,4E)-2-methyl-4-[(methylideneamino)methylidene]pent-2-enedioic acid.
What is the SMILES notation for (E,4E)-2-methyl-4-[(methylideneamino)methylidene]pent-2-enedioic acid?
The canonical SMILES for (E,4E)-2-methyl-4-[(methylideneamino)methylidene]pent-2-enedioic acid is C=N/C=C(\C=C(/C)C(=O)O)C(=O)O.
What is the InChIKey of (E,4E)-2-methyl-4-[(methylideneamino)methylidene]pent-2-enedioic acid?
The InChIKey is LKKMQUVGIBOJKZ-GGWOSOGESA-N. The full InChI is InChI=1S/C8H9NO4/c1-5(7(10)11)3-6(4-9-2)8(12)13/h3-4H,2H2,1H3,(H,10,11)(H,12,13)/b5-3+,6-4+.
What are the key properties of (E,4E)-2-methyl-4-[(methylideneamino)methylidene]pent-2-enedioic acid?
(E,4E)-2-methyl-4-[(methylideneamino)methylidene]pent-2-enedioic acid has a molecular weight of 183.16 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-2-methyl-4-[(methylideneamino)methylidene]pent-2-enedioic acid is sourced from PubChem (CID 166769208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).