(Z,2E)-2-(2-iminoethylidene)pent-3-enoic acid

C7H9NO2 — CID 126486880

IUPAC(Z,2E)-2-(2-iminoethylidene)pent-3-enoic acid
SMILES[H]/N=C/C=C(\C=C/C)C(=O)O
InChIInChI=1S/C7H9NO2/c1-2-3-6(4-5-8)7(9)10/h2-5,8H,1H3,(H,9,10)/b3-2-,6-4+,8-5+
InChIKeySZCCSHBXZCXLQT-PDDMAJEVSA-N
MW139.15 g/mol
LogP1.22
Rot. Bonds3

About (Z,2E)-2-(2-iminoethylidene)pent-3-enoic acid

(Z,2E)-2-(2-iminoethylidene)pent-3-enoic acid (PubChem CID 126486880) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is (Z,2E)-2-(2-iminoethylidene)pent-3-enoic acid.

Molecular Properties

Compound Name(Z,2E)-2-(2-iminoethylidene)pent-3-enoic acid
PubChem CID126486880
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name(Z,2E)-2-(2-iminoethylidene)pent-3-enoic acid
SMILES[H]/N=C/C=C(\C=C/C)C(=O)O
InChIInChI=1S/C7H9NO2/c1-2-3-6(4-5-8)7(9)10/h2-5,8H,1H3,(H,9,10)/b3-2-,6-4+,8-5+
InChIKeySZCCSHBXZCXLQT-PDDMAJEVSA-N
XLogP1.22
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

(E,2E)-5-fluoro-2-[(2Z)-2-fluoroiminoethylidene]hex-3-enoic acid
CID 168929983
(Z,2E)-2-(2-fluoro-2-iminoethylidene)pent-3-enoic acid
CID 142463630
(Z)-2-methylidene-5-methyliminopent-3-enoic acid
CID 88264885
(E)-2-ethenyl-4-methyliminobut-2-enoic acid
CID 88899353
(1E,4Z,7Z,9Z)-3-iminocyclododeca-1,4,7,9,11-pentaene-1-carboxylic acid
CID 90687438
(2E)-2-(2-iminoethyl)hexa-2,4-dienoic acid
CID 90751275
8-Methylimino-5-prop-1-enylocta-2,4,6-trienoic acid
CID 90916109
4-Methanimidoylcyclohexa-1,5-diene-1-carboxylic acid
CID 91356816
(Z,2E)-2-(1-iminopropan-2-ylidene)pent-3-enoic acid
CID 118687435
2-(2-Iminoethylidene)pent-3-enoic acid
CID 123230780
2H-azepine-5-carboxylic acid
CID 123481737
8-Imino-5,6-dimethylocta-2,5-dienoic acid
CID 123533250

Frequently Asked Questions

What is the IUPAC name of (Z,2E)-2-(2-iminoethylidene)pent-3-enoic acid?
The IUPAC name of (Z,2E)-2-(2-iminoethylidene)pent-3-enoic acid (CID 126486880) is (Z,2E)-2-(2-iminoethylidene)pent-3-enoic acid.
What is the SMILES notation for (Z,2E)-2-(2-iminoethylidene)pent-3-enoic acid?
The canonical SMILES for (Z,2E)-2-(2-iminoethylidene)pent-3-enoic acid is [H]/N=C/C=C(\C=C/C)C(=O)O.
What is the InChIKey of (Z,2E)-2-(2-iminoethylidene)pent-3-enoic acid?
The InChIKey is SZCCSHBXZCXLQT-PDDMAJEVSA-N. The full InChI is InChI=1S/C7H9NO2/c1-2-3-6(4-5-8)7(9)10/h2-5,8H,1H3,(H,9,10)/b3-2-,6-4+,8-5+.
What are the key properties of (Z,2E)-2-(2-iminoethylidene)pent-3-enoic acid?
(Z,2E)-2-(2-iminoethylidene)pent-3-enoic acid has a molecular weight of 139.15 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-2-(2-iminoethylidene)pent-3-enoic acid is sourced from PubChem (CID 126486880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).