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

C11H16ClNO2 — CID 168972602

IUPACethyl (E,2E)-2-[(1-chloroethylideneamino)methylidene]hex-3-enoate
SMILESCC/C=C/C(=C\N=C(/C)Cl)C(=O)OCC
InChIInChI=1S/C11H16ClNO2/c1-4-6-7-10(8-13-9(3)12)11(14)15-5-2/h6-8H,4-5H2,1-3H3/b7-6+,10-8+,13-9+
InChIKeyTXIBJZOJKDCWNL-RFQLGPRVSA-N
MW229.71 g/mol
LogP3.06
Rot. Bonds5

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

ethyl (E,2E)-2-[(1-chloroethylideneamino)methylidene]hex-3-enoate (PubChem CID 168972602) has the molecular formula C11H16ClNO2 and a molecular weight of 229.71 g/mol. Its IUPAC name is ethyl (E,2E)-2-[(1-chloroethylideneamino)methylidene]hex-3-enoate.

Molecular Properties

Compound Nameethyl (E,2E)-2-[(1-chloroethylideneamino)methylidene]hex-3-enoate
PubChem CID168972602
Molecular FormulaC11H16ClNO2
Molecular Weight229.71 g/mol
Exact Mass229.09
IUPAC Nameethyl (E,2E)-2-[(1-chloroethylideneamino)methylidene]hex-3-enoate
SMILESCC/C=C/C(=C\N=C(/C)Cl)C(=O)OCC
InChIInChI=1S/C11H16ClNO2/c1-4-6-7-10(8-13-9(3)12)11(14)15-5-2/h6-8H,4-5H2,1-3H3/b7-6+,10-8+,13-9+
InChIKeyTXIBJZOJKDCWNL-RFQLGPRVSA-N
XLogP3.06
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 53.06
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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Related Compounds

Methyl 2-methoxy-3H-azepine-6-carboxylate
CID 13225919
Ethyl 2-[[(1,3-dichloro-2-fluoroprop-2-enylidene)amino]methylidene]-4-methylhex-3-enoate
CID 176942055
ethyl 2H-pyridin-2-ide-5-carboxylate;tungsten
CID 57855547
methyl 6-chloro-4H-pyridin-4-ide-3-carboxylate;rutherfordium
CID 59876413
ethyl (E,2E)-2-[(1-chloroethylideneamino)methylidene]hept-3-enoate
CID 121390009
Methyl 2-[(methylideneamino)methylidene]pent-3-enoate
CID 123258767
Methyl 2-chloro-3-methyl-3,4-dihydroazocine-7-carboxylate
CID 123448497
tert-butyl 2-chloro-3H-azepine-6-carboxylate
CID 123538484
Ethyl 4,7-dichloro-6-methylideneazepine-3-carboxylate
CID 123562975
Ethyl 2-methylidene-5-propyliminopent-3-enoate
CID 123596529
ethyl (2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoate
CID 126518409
ethyl (Z,2E)-2-[(methylideneamino)methylidene]pent-3-enoate
CID 142994191

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2E)-2-[(1-chloroethylideneamino)methylidene]hex-3-enoate?
The IUPAC name of ethyl (E,2E)-2-[(1-chloroethylideneamino)methylidene]hex-3-enoate (CID 168972602) is ethyl (E,2E)-2-[(1-chloroethylideneamino)methylidene]hex-3-enoate.
What is the SMILES notation for ethyl (E,2E)-2-[(1-chloroethylideneamino)methylidene]hex-3-enoate?
The canonical SMILES for ethyl (E,2E)-2-[(1-chloroethylideneamino)methylidene]hex-3-enoate is CC/C=C/C(=C\N=C(/C)Cl)C(=O)OCC.
What is the InChIKey of ethyl (E,2E)-2-[(1-chloroethylideneamino)methylidene]hex-3-enoate?
The InChIKey is TXIBJZOJKDCWNL-RFQLGPRVSA-N. The full InChI is InChI=1S/C11H16ClNO2/c1-4-6-7-10(8-13-9(3)12)11(14)15-5-2/h6-8H,4-5H2,1-3H3/b7-6+,10-8+,13-9+.
What are the key properties of ethyl (E,2E)-2-[(1-chloroethylideneamino)methylidene]hex-3-enoate?
ethyl (E,2E)-2-[(1-chloroethylideneamino)methylidene]hex-3-enoate has a molecular weight of 229.71 g/mol, XLogP of 3.06, 5 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]hex-3-enoate is sourced from PubChem (CID 168972602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).