(Z,2E)-2-(2-iminoethylidene)pent-3-enal

C7H9NO — CID 122549879

IUPAC(Z,2E)-2-(2-iminoethylidene)pent-3-enal
SMILES[H]/N=C/C=C(C=O)\C=C/C
InChIInChI=1S/C7H9NO/c1-2-3-7(6-9)4-5-8/h2-6,8H,1H3/b3-2-,7-4+,8-5+
InChIKeyMCVQUQDHMMGFEC-LOOSHJDASA-N
MW123.15 g/mol
LogP1.34
Rot. Bonds3

About (Z,2E)-2-(2-iminoethylidene)pent-3-enal

(Z,2E)-2-(2-iminoethylidene)pent-3-enal (PubChem CID 122549879) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is (Z,2E)-2-(2-iminoethylidene)pent-3-enal.

Molecular Properties

Compound Name(Z,2E)-2-(2-iminoethylidene)pent-3-enal
PubChem CID122549879
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name(Z,2E)-2-(2-iminoethylidene)pent-3-enal
SMILES[H]/N=C/C=C(C=O)\C=C/C
InChIInChI=1S/C7H9NO/c1-2-3-7(6-9)4-5-8/h2-6,8H,1H3/b3-2-,7-4+,8-5+
InChIKeyMCVQUQDHMMGFEC-LOOSHJDASA-N
XLogP1.34
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (Z,2E)-2-(2-iminoethylidene)pent-3-enal?
The IUPAC name of (Z,2E)-2-(2-iminoethylidene)pent-3-enal (CID 122549879) is (Z,2E)-2-(2-iminoethylidene)pent-3-enal.
What is the SMILES notation for (Z,2E)-2-(2-iminoethylidene)pent-3-enal?
The canonical SMILES for (Z,2E)-2-(2-iminoethylidene)pent-3-enal is [H]/N=C/C=C(C=O)\C=C/C.
What is the InChIKey of (Z,2E)-2-(2-iminoethylidene)pent-3-enal?
The InChIKey is MCVQUQDHMMGFEC-LOOSHJDASA-N. The full InChI is InChI=1S/C7H9NO/c1-2-3-7(6-9)4-5-8/h2-6,8H,1H3/b3-2-,7-4+,8-5+.
What are the key properties of (Z,2E)-2-(2-iminoethylidene)pent-3-enal?
(Z,2E)-2-(2-iminoethylidene)pent-3-enal has a molecular weight of 123.15 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-2-(2-iminoethylidene)pent-3-enal is sourced from PubChem (CID 122549879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).