methyl (2E,4E)-4-chloro-2-methyl-5-(methylideneamino)penta-2,4-dienoate

C8H10ClNO2 — CID 126592619

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

About methyl (2E,4E)-4-chloro-2-methyl-5-(methylideneamino)penta-2,4-dienoate

methyl (2E,4E)-4-chloro-2-methyl-5-(methylideneamino)penta-2,4-dienoate (PubChem CID 126592619) has the molecular formula C8H10ClNO2 and a molecular weight of 187.63 g/mol. Its IUPAC name is methyl (2E,4E)-4-chloro-2-methyl-5-(methylideneamino)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-4-chloro-2-methyl-5-(methylideneamino)penta-2,4-dienoate
PubChem CID126592619
Molecular FormulaC8H10ClNO2
Molecular Weight187.63 g/mol
Exact Mass187.04
IUPAC Namemethyl (2E,4E)-4-chloro-2-methyl-5-(methylideneamino)penta-2,4-dienoate
SMILESC=N/C=C(Cl)\C=C(/C)C(=O)OC
InChIInChI=1S/C8H10ClNO2/c1-6(8(11)12-3)4-7(9)5-10-2/h4-5H,2H2,1,3H3/b6-4+,7-5+
InChIKeyLPQLWYLADBMOGE-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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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-4-chloro-2-methyl-5-(methylideneamino)penta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-4-chloro-2-methyl-5-(methylideneamino)penta-2,4-dienoate (CID 126592619) is methyl (2E,4E)-4-chloro-2-methyl-5-(methylideneamino)penta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-4-chloro-2-methyl-5-(methylideneamino)penta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-4-chloro-2-methyl-5-(methylideneamino)penta-2,4-dienoate is C=N/C=C(Cl)\C=C(/C)C(=O)OC.
What is the InChIKey of methyl (2E,4E)-4-chloro-2-methyl-5-(methylideneamino)penta-2,4-dienoate?
The InChIKey is LPQLWYLADBMOGE-YDFGWWAZSA-N. The full InChI is InChI=1S/C8H10ClNO2/c1-6(8(11)12-3)4-7(9)5-10-2/h4-5H,2H2,1,3H3/b6-4+,7-5+.
What are the key properties of methyl (2E,4E)-4-chloro-2-methyl-5-(methylideneamino)penta-2,4-dienoate?
methyl (2E,4E)-4-chloro-2-methyl-5-(methylideneamino)penta-2,4-dienoate 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 (2E,4E)-4-chloro-2-methyl-5-(methylideneamino)penta-2,4-dienoate is sourced from PubChem (CID 126592619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).