(E,4Z)-4-(1-aminoethylidene)pent-2-enedioic acid

C7H9NO4 — CID 89499758

IUPAC(E,4Z)-4-(1-aminoethylidene)pent-2-enedioic acid
SMILESC/C(N)=C(\C=C\C(=O)O)C(=O)O
InChIInChI=1S/C7H9NO4/c1-4(8)5(7(11)12)2-3-6(9)10/h2-3H,8H2,1H3,(H,9,10)(H,11,12)/b3-2+,5-4-
InChIKeyJLEZXGLOYSEDQO-IAROGAJJSA-N
MW171.15 g/mol
LogP-0.06
Rot. Bonds3

About (E,4Z)-4-(1-aminoethylidene)pent-2-enedioic acid

(E,4Z)-4-(1-aminoethylidene)pent-2-enedioic acid (PubChem CID 89499758) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is (E,4Z)-4-(1-aminoethylidene)pent-2-enedioic acid.

Molecular Properties

Compound Name(E,4Z)-4-(1-aminoethylidene)pent-2-enedioic acid
PubChem CID89499758
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name(E,4Z)-4-(1-aminoethylidene)pent-2-enedioic acid
SMILESC/C(N)=C(\C=C\C(=O)O)C(=O)O
InChIInChI=1S/C7H9NO4/c1-4(8)5(7(11)12)2-3-6(9)10/h2-3H,8H2,1H3,(H,9,10)(H,11,12)/b3-2+,5-4-
InChIKeyJLEZXGLOYSEDQO-IAROGAJJSA-N
XLogP-0.06
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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,4Z)-4-(1-aminoethylidene)pent-2-enedioic acid?
The IUPAC name of (E,4Z)-4-(1-aminoethylidene)pent-2-enedioic acid (CID 89499758) is (E,4Z)-4-(1-aminoethylidene)pent-2-enedioic acid.
What is the SMILES notation for (E,4Z)-4-(1-aminoethylidene)pent-2-enedioic acid?
The canonical SMILES for (E,4Z)-4-(1-aminoethylidene)pent-2-enedioic acid is C/C(N)=C(\C=C\C(=O)O)C(=O)O.
What is the InChIKey of (E,4Z)-4-(1-aminoethylidene)pent-2-enedioic acid?
The InChIKey is JLEZXGLOYSEDQO-IAROGAJJSA-N. The full InChI is InChI=1S/C7H9NO4/c1-4(8)5(7(11)12)2-3-6(9)10/h2-3H,8H2,1H3,(H,9,10)(H,11,12)/b3-2+,5-4-.
What are the key properties of (E,4Z)-4-(1-aminoethylidene)pent-2-enedioic acid?
(E,4Z)-4-(1-aminoethylidene)pent-2-enedioic acid has a molecular weight of 171.15 g/mol, XLogP of -0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4Z)-4-(1-aminoethylidene)pent-2-enedioic acid is sourced from PubChem (CID 89499758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).