(E)-4,5-diiminopent-2-enoic acid

C5H6N2O2 — CID 138668937

IUPAC(E)-4,5-diiminopent-2-enoic acid
SMILES[H]/N=C(/C=C/C(=O)O)\C=N\[H]
InChIInChI=1S/C5H6N2O2/c6-3-4(7)1-2-5(8)9/h1-3,6-7H,(H,8,9)/b2-1+,6-3+,7-4-
InChIKeyLUIZKMIUHDPGDT-BIVJDXDKSA-N
MW126.11 g/mol
LogP0.30
Rot. Bonds3

About (E)-4,5-diiminopent-2-enoic acid

(E)-4,5-diiminopent-2-enoic acid (PubChem CID 138668937) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is (E)-4,5-diiminopent-2-enoic acid.

Molecular Properties

Compound Name(E)-4,5-diiminopent-2-enoic acid
PubChem CID138668937
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Name(E)-4,5-diiminopent-2-enoic acid
SMILES[H]/N=C(/C=C/C(=O)O)\C=N\[H]
InChIInChI=1S/C5H6N2O2/c6-3-4(7)1-2-5(8)9/h1-3,6-7H,(H,8,9)/b2-1+,6-3+,7-4-
InChIKeyLUIZKMIUHDPGDT-BIVJDXDKSA-N
XLogP0.30
TPSA85.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 50.30
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 (E)-4,5-diiminopent-2-enoic acid?
The IUPAC name of (E)-4,5-diiminopent-2-enoic acid (CID 138668937) is (E)-4,5-diiminopent-2-enoic acid.
What is the SMILES notation for (E)-4,5-diiminopent-2-enoic acid?
The canonical SMILES for (E)-4,5-diiminopent-2-enoic acid is [H]/N=C(/C=C/C(=O)O)\C=N\[H].
What is the InChIKey of (E)-4,5-diiminopent-2-enoic acid?
The InChIKey is LUIZKMIUHDPGDT-BIVJDXDKSA-N. The full InChI is InChI=1S/C5H6N2O2/c6-3-4(7)1-2-5(8)9/h1-3,6-7H,(H,8,9)/b2-1+,6-3+,7-4-.
What are the key properties of (E)-4,5-diiminopent-2-enoic acid?
(E)-4,5-diiminopent-2-enoic acid has a molecular weight of 126.11 g/mol, XLogP of 0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,5-diiminopent-2-enoic acid is sourced from PubChem (CID 138668937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).