methyl (E)-3-[2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate

C12H13NO3 — CID 59052800

IUPACmethyl (E)-3-[2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate
SMILESCO/N=C/c1ccccc1/C=C/C(=O)OC
InChIInChI=1S/C12H13NO3/c1-15-12(14)8-7-10-5-3-4-6-11(10)9-13-16-2/h3-9H,1-2H3/b8-7+,13-9+
InChIKeyHOMYUCILJOGSLE-NJHPPEEMSA-N
MW219.24 g/mol
LogP1.85
Rot. Bonds4

About methyl (E)-3-[2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate

methyl (E)-3-[2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate (PubChem CID 59052800) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl (E)-3-[2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate
PubChem CID59052800
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl (E)-3-[2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate
SMILESCO/N=C/c1ccccc1/C=C/C(=O)OC
InChIInChI=1S/C12H13NO3/c1-15-12(14)8-7-10-5-3-4-6-11(10)9-13-16-2/h3-9H,1-2H3/b8-7+,13-9+
InChIKeyHOMYUCILJOGSLE-NJHPPEEMSA-N
XLogP1.85
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (E)-3-[2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate (CID 59052800) is methyl (E)-3-[2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate is CO/N=C/c1ccccc1/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-[2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate?
The InChIKey is HOMYUCILJOGSLE-NJHPPEEMSA-N. The full InChI is InChI=1S/C12H13NO3/c1-15-12(14)8-7-10-5-3-4-6-11(10)9-13-16-2/h3-9H,1-2H3/b8-7+,13-9+.
What are the key properties of methyl (E)-3-[2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate?
methyl (E)-3-[2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate has a molecular weight of 219.24 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 59052800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).