methyl (2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoate

C8H11NO2 — CID 89143647

IUPACmethyl (2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoate
SMILESC=C/C=C(\C=C/N)C(=O)OC
InChIInChI=1S/C8H11NO2/c1-3-4-7(5-6-9)8(10)11-2/h3-6H,1,9H2,2H3/b6-5-,7-4+
InChIKeyNFIMWEZCMAZKJT-IUQJDUBZSA-N
MW153.18 g/mol
LogP0.74
Rot. Bonds3

About methyl (2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoate

methyl (2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoate (PubChem CID 89143647) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is methyl (2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoate
PubChem CID89143647
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Namemethyl (2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoate
SMILESC=C/C=C(\C=C/N)C(=O)OC
InChIInChI=1S/C8H11NO2/c1-3-4-7(5-6-9)8(10)11-2/h3-6H,1,9H2,2H3/b6-5-,7-4+
InChIKeyNFIMWEZCMAZKJT-IUQJDUBZSA-N
XLogP0.74
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2E,4E)-6-amino-2,5-dimethylhexa-2,4-dienoate
CID 23649484
Methyl 1,2-dihydro-1-methyl-4-pyridinecarboxylate
CID 45090140
methyl (3E,5Z)-6-amino-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienoate
CID 153688552
methyl (2E,4E)-5-aminopenta-2,4-dienoate
CID 55285054
Methyl 1,2-dihydropyridine-4-carboxylate
CID 424915
Ethyl 1,2-dihydropyridine-4-carboxylate
CID 6396302
dibutyl (E,4Z)-4-(aminomethylidene)pent-2-enedioate
CID 20032177
diethyl (E,4Z)-4-(aminomethylidene)pent-2-enedioate
CID 20032178
Methyl 1H-azepine-4-carboxylate
CID 45090089
ethyl 1H-azepine-4-carboxylate
CID 69484568
methyl 1H-azepine-3-carboxylate
CID 69639343
Methyl 4-(aminomethylidene)cyclohexa-1,5-diene-1-carboxylate
CID 69904944

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoate?
The IUPAC name of methyl (2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoate (CID 89143647) is methyl (2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoate.
What is the SMILES notation for methyl (2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoate?
The canonical SMILES for methyl (2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoate is C=C/C=C(\C=C/N)C(=O)OC.
What is the InChIKey of methyl (2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoate?
The InChIKey is NFIMWEZCMAZKJT-IUQJDUBZSA-N. The full InChI is InChI=1S/C8H11NO2/c1-3-4-7(5-6-9)8(10)11-2/h3-6H,1,9H2,2H3/b6-5-,7-4+.
What are the key properties of methyl (2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoate?
methyl (2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoate has a molecular weight of 153.18 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoate is sourced from PubChem (CID 89143647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).