ethyl (2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoate

C8H12N2O2 — CID 134510725

IUPACethyl (2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoate
SMILES[H]/N=C/C(=C\N)/C=C/C(=O)OCC
InChIInChI=1S/C8H12N2O2/c1-2-12-8(11)4-3-7(5-9)6-10/h3-6,9H,2,10H2,1H3/b4-3+,7-6-,9-5+
InChIKeyZLECIMBTZVLOCK-ZCYOPDLESA-N
MW168.20 g/mol
LogP0.60
Rot. Bonds4

About ethyl (2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoate

ethyl (2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoate (PubChem CID 134510725) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is ethyl (2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoate
PubChem CID134510725
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Nameethyl (2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoate
SMILES[H]/N=C/C(=C\N)/C=C/C(=O)OCC
InChIInChI=1S/C8H12N2O2/c1-2-12-8(11)4-3-7(5-9)6-10/h3-6,9H,2,10H2,1H3/b4-3+,7-6-,9-5+
InChIKeyZLECIMBTZVLOCK-ZCYOPDLESA-N
XLogP0.60
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoate (CID 134510725) is ethyl (2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoate is [H]/N=C/C(=C\N)/C=C/C(=O)OCC.
What is the InChIKey of ethyl (2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoate?
The InChIKey is ZLECIMBTZVLOCK-ZCYOPDLESA-N. The full InChI is InChI=1S/C8H12N2O2/c1-2-12-8(11)4-3-7(5-9)6-10/h3-6,9H,2,10H2,1H3/b4-3+,7-6-,9-5+.
What are the key properties of ethyl (2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoate?
ethyl (2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoate has a molecular weight of 168.20 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoate is sourced from PubChem (CID 134510725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).