ethyl (2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoate

C9H12ClNO2 — CID 126518409

IUPACethyl (2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoate
SMILESC=C(Cl)/C=C\C(=C/N)C(=O)OCC
InChIInChI=1S/C9H12ClNO2/c1-3-13-9(12)8(6-11)5-4-7(2)10/h4-6H,2-3,11H2,1H3/b5-4-,8-6+
InChIKeyASLDPATYZQUIJB-GSGSLZOQSA-N
MW201.65 g/mol
LogP1.70
Rot. Bonds4

About ethyl (2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoate

ethyl (2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoate (PubChem CID 126518409) has the molecular formula C9H12ClNO2 and a molecular weight of 201.65 g/mol. Its IUPAC name is ethyl (2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoate.

Molecular Properties

Compound Nameethyl (2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoate
PubChem CID126518409
Molecular FormulaC9H12ClNO2
Molecular Weight201.65 g/mol
Exact Mass201.06
IUPAC Nameethyl (2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoate
SMILESC=C(Cl)/C=C\C(=C/N)C(=O)OCC
InChIInChI=1S/C9H12ClNO2/c1-3-13-9(12)8(6-11)5-4-7(2)10/h4-6H,2-3,11H2,1H3/b5-4-,8-6+
InChIKeyASLDPATYZQUIJB-GSGSLZOQSA-N
XLogP1.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.65
LogP ≤ 51.70
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoate?
The IUPAC name of ethyl (2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoate (CID 126518409) is ethyl (2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoate.
What is the SMILES notation for ethyl (2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoate?
The canonical SMILES for ethyl (2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoate is C=C(Cl)/C=C\C(=C/N)C(=O)OCC.
What is the InChIKey of ethyl (2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoate?
The InChIKey is ASLDPATYZQUIJB-GSGSLZOQSA-N. The full InChI is InChI=1S/C9H12ClNO2/c1-3-13-9(12)8(6-11)5-4-7(2)10/h4-6H,2-3,11H2,1H3/b5-4-,8-6+.
What are the key properties of ethyl (2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoate?
ethyl (2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoate has a molecular weight of 201.65 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoate is sourced from PubChem (CID 126518409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).