methyl (E,2E)-4-chloro-2-[(methylideneamino)methylidene]pent-3-enoate

C8H10ClNO2 — CID 156793944

IUPACmethyl (E,2E)-4-chloro-2-[(methylideneamino)methylidene]pent-3-enoate
SMILESC=N/C=C(\C=C(/C)Cl)C(=O)OC
InChIInChI=1S/C8H10ClNO2/c1-6(9)4-7(5-10-2)8(11)12-3/h4-5H,2H2,1,3H3/b6-4+,7-5+
InChIKeyYWAJRIBADWNOOI-YDFGWWAZSA-N
MW187.63 g/mol
LogP1.89
Rot. Bonds3

About methyl (E,2E)-4-chloro-2-[(methylideneamino)methylidene]pent-3-enoate

methyl (E,2E)-4-chloro-2-[(methylideneamino)methylidene]pent-3-enoate (PubChem CID 156793944) has the molecular formula C8H10ClNO2 and a molecular weight of 187.63 g/mol. Its IUPAC name is methyl (E,2E)-4-chloro-2-[(methylideneamino)methylidene]pent-3-enoate.

Molecular Properties

Compound Namemethyl (E,2E)-4-chloro-2-[(methylideneamino)methylidene]pent-3-enoate
PubChem CID156793944
Molecular FormulaC8H10ClNO2
Molecular Weight187.63 g/mol
Exact Mass187.04
IUPAC Namemethyl (E,2E)-4-chloro-2-[(methylideneamino)methylidene]pent-3-enoate
SMILESC=N/C=C(\C=C(/C)Cl)C(=O)OC
InChIInChI=1S/C8H10ClNO2/c1-6(9)4-7(5-10-2)8(11)12-3/h4-5H,2H2,1,3H3/b6-4+,7-5+
InChIKeyYWAJRIBADWNOOI-YDFGWWAZSA-N
XLogP1.89
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.63
LogP ≤ 51.89
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 (E,2Z)-2-[chloro-(methylideneamino)methylidene]-4-fluoropent-3-enoate
CID 169866780
Methyl 2-methoxy-3H-azepine-6-carboxylate
CID 13225919
methyl 6-chloro-4H-pyridin-4-ide-3-carboxylate;rutherfordium
CID 59876413
methyl (2E,3E)-2-(dimethylaminomethylidene)hexa-3,5-dienoate
CID 89898512
ethyl (E,2E)-2-[(1-chloroethylideneamino)methylidene]hept-3-enoate
CID 121390009
Methyl 2-[(methylideneamino)methylidene]pent-3-enoate
CID 123258767
Ethyl 4,7-dichloro-6-methylideneazepine-3-carboxylate
CID 123562975
methyl (2E,4E)-4-chloro-2-methyl-5-(methylideneamino)penta-2,4-dienoate
CID 126592619
methyl (E,2E)-2-[chloro-(methylideneamino)methylidene]-3-iodopent-3-enoate
CID 129166863
methyl (E,2Z)-2-[bromo-(methylideneamino)methylidene]-4-chloropent-3-enoate
CID 132203609
methyl (E)-2-[(E)-2-chloro-2-(methylideneamino)ethenyl]but-2-enoate
CID 139513399
ethyl (Z,2E)-2-[(methylideneamino)methylidene]pent-3-enoate
CID 142994191

Frequently Asked Questions

What is the IUPAC name of methyl (E,2E)-4-chloro-2-[(methylideneamino)methylidene]pent-3-enoate?
The IUPAC name of methyl (E,2E)-4-chloro-2-[(methylideneamino)methylidene]pent-3-enoate (CID 156793944) is methyl (E,2E)-4-chloro-2-[(methylideneamino)methylidene]pent-3-enoate.
What is the SMILES notation for methyl (E,2E)-4-chloro-2-[(methylideneamino)methylidene]pent-3-enoate?
The canonical SMILES for methyl (E,2E)-4-chloro-2-[(methylideneamino)methylidene]pent-3-enoate is C=N/C=C(\C=C(/C)Cl)C(=O)OC.
What is the InChIKey of methyl (E,2E)-4-chloro-2-[(methylideneamino)methylidene]pent-3-enoate?
The InChIKey is YWAJRIBADWNOOI-YDFGWWAZSA-N. The full InChI is InChI=1S/C8H10ClNO2/c1-6(9)4-7(5-10-2)8(11)12-3/h4-5H,2H2,1,3H3/b6-4+,7-5+.
What are the key properties of methyl (E,2E)-4-chloro-2-[(methylideneamino)methylidene]pent-3-enoate?
methyl (E,2E)-4-chloro-2-[(methylideneamino)methylidene]pent-3-enoate has a molecular weight of 187.63 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2E)-4-chloro-2-[(methylideneamino)methylidene]pent-3-enoate is sourced from PubChem (CID 156793944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).