ethyl (E,2E)-2-[(1-chloroethylideneamino)methylidene]hept-3-enoate

C12H18ClNO2 — CID 121390009

IUPACethyl (E,2E)-2-[(1-chloroethylideneamino)methylidene]hept-3-enoate
SMILESCCC/C=C/C(=C\N=C(/C)Cl)C(=O)OCC
InChIInChI=1S/C12H18ClNO2/c1-4-6-7-8-11(9-14-10(3)13)12(15)16-5-2/h7-9H,4-6H2,1-3H3/b8-7+,11-9+,14-10+
InChIKeyWRWLOCNZPPVPER-AHGTXXBLSA-N
MW243.73 g/mol
LogP3.45
Rot. Bonds6

About ethyl (E,2E)-2-[(1-chloroethylideneamino)methylidene]hept-3-enoate

ethyl (E,2E)-2-[(1-chloroethylideneamino)methylidene]hept-3-enoate (PubChem CID 121390009) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is ethyl (E,2E)-2-[(1-chloroethylideneamino)methylidene]hept-3-enoate.

Molecular Properties

Compound Nameethyl (E,2E)-2-[(1-chloroethylideneamino)methylidene]hept-3-enoate
PubChem CID121390009
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Nameethyl (E,2E)-2-[(1-chloroethylideneamino)methylidene]hept-3-enoate
SMILESCCC/C=C/C(=C\N=C(/C)Cl)C(=O)OCC
InChIInChI=1S/C12H18ClNO2/c1-4-6-7-8-11(9-14-10(3)13)12(15)16-5-2/h7-9H,4-6H2,1-3H3/b8-7+,11-9+,14-10+
InChIKeyWRWLOCNZPPVPER-AHGTXXBLSA-N
XLogP3.45
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E,2E)-2-[(1-chloroethylideneamino)methylidene]hept-3-enoate?
The IUPAC name of ethyl (E,2E)-2-[(1-chloroethylideneamino)methylidene]hept-3-enoate (CID 121390009) is ethyl (E,2E)-2-[(1-chloroethylideneamino)methylidene]hept-3-enoate.
What is the SMILES notation for ethyl (E,2E)-2-[(1-chloroethylideneamino)methylidene]hept-3-enoate?
The canonical SMILES for ethyl (E,2E)-2-[(1-chloroethylideneamino)methylidene]hept-3-enoate is CCC/C=C/C(=C\N=C(/C)Cl)C(=O)OCC.
What is the InChIKey of ethyl (E,2E)-2-[(1-chloroethylideneamino)methylidene]hept-3-enoate?
The InChIKey is WRWLOCNZPPVPER-AHGTXXBLSA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-4-6-7-8-11(9-14-10(3)13)12(15)16-5-2/h7-9H,4-6H2,1-3H3/b8-7+,11-9+,14-10+.
What are the key properties of ethyl (E,2E)-2-[(1-chloroethylideneamino)methylidene]hept-3-enoate?
ethyl (E,2E)-2-[(1-chloroethylideneamino)methylidene]hept-3-enoate has a molecular weight of 243.73 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2E)-2-[(1-chloroethylideneamino)methylidene]hept-3-enoate is sourced from PubChem (CID 121390009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).