ethyl (E)-3-chloro-2-[[chloro-(methylideneamino)methylidene]amino]but-2-enoate

C8H10Cl2N2O2 — CID 130410440

IUPACethyl (E)-3-chloro-2-[[chloro-(methylideneamino)methylidene]amino]but-2-enoate
SMILESC=N/C(Cl)=N/C(C(=O)OCC)=C(\C)Cl
InChIInChI=1S/C8H10Cl2N2O2/c1-4-14-7(13)6(5(2)9)12-8(10)11-3/h3-4H2,1-2H3/b6-5+,12-8+
InChIKeySIXFESGGRFWCFG-DOQHAEMYSA-N
MW237.09 g/mol
LogP2.32
Rot. Bonds3

About ethyl (E)-3-chloro-2-[[chloro-(methylideneamino)methylidene]amino]but-2-enoate

ethyl (E)-3-chloro-2-[[chloro-(methylideneamino)methylidene]amino]but-2-enoate (PubChem CID 130410440) has the molecular formula C8H10Cl2N2O2 and a molecular weight of 237.09 g/mol. Its IUPAC name is ethyl (E)-3-chloro-2-[[chloro-(methylideneamino)methylidene]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-chloro-2-[[chloro-(methylideneamino)methylidene]amino]but-2-enoate
PubChem CID130410440
Molecular FormulaC8H10Cl2N2O2
Molecular Weight237.09 g/mol
Exact Mass236.01
IUPAC Nameethyl (E)-3-chloro-2-[[chloro-(methylideneamino)methylidene]amino]but-2-enoate
SMILESC=N/C(Cl)=N/C(C(=O)OCC)=C(\C)Cl
InChIInChI=1S/C8H10Cl2N2O2/c1-4-14-7(13)6(5(2)9)12-8(10)11-3/h3-4H2,1-2H3/b6-5+,12-8+
InChIKeySIXFESGGRFWCFG-DOQHAEMYSA-N
XLogP2.32
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.09
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-methyl-2-(methylideneamino)but-2-enoate
CID 45082132
ethyl (2Z)-2-[(E)-1-chloroprop-1-enyl]imino-2-(methylideneamino)acetate
CID 166481132
CID 175995571
CID 175995571
ethyl (E)-3-hydroxy-2-nitrosobut-2-enoate
CID 135408775
ethyl 2-chloro-2-oxoacetate;hydrate
CID 174430956
ethyl 2-methylprop-2-enoate
CID 130475774
ethyl 4-chloro-2-methyliminopent-3-enoate
CID 123813090
butane;ethyl 2-carbonochloridoyl-3-methylbut-2-enoate
CID 88654960
ethyl 2-oxo(213C)propanoate
CID 71309469
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethyl 2,3-difluorobut-2-enoate
CID 73190120
ethyl 3-chloro-2,3-dioxopropanoate
CID 15149748

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-chloro-2-[[chloro-(methylideneamino)methylidene]amino]but-2-enoate?
The IUPAC name of ethyl (E)-3-chloro-2-[[chloro-(methylideneamino)methylidene]amino]but-2-enoate (CID 130410440) is ethyl (E)-3-chloro-2-[[chloro-(methylideneamino)methylidene]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-chloro-2-[[chloro-(methylideneamino)methylidene]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-chloro-2-[[chloro-(methylideneamino)methylidene]amino]but-2-enoate is C=N/C(Cl)=N/C(C(=O)OCC)=C(\C)Cl.
What is the InChIKey of ethyl (E)-3-chloro-2-[[chloro-(methylideneamino)methylidene]amino]but-2-enoate?
The InChIKey is SIXFESGGRFWCFG-DOQHAEMYSA-N. The full InChI is InChI=1S/C8H10Cl2N2O2/c1-4-14-7(13)6(5(2)9)12-8(10)11-3/h3-4H2,1-2H3/b6-5+,12-8+.
What are the key properties of ethyl (E)-3-chloro-2-[[chloro-(methylideneamino)methylidene]amino]but-2-enoate?
ethyl (E)-3-chloro-2-[[chloro-(methylideneamino)methylidene]amino]but-2-enoate has a molecular weight of 237.09 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-chloro-2-[[chloro-(methylideneamino)methylidene]amino]but-2-enoate is sourced from PubChem (CID 130410440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).