methyl 3-methyl-2-(prop-1-en-2-yliminomethyl)but-2-enoate

C10H15NO2 — CID 144826823

IUPACmethyl 3-methyl-2-(prop-1-en-2-yliminomethyl)but-2-enoate
SMILESC=C(C)/N=C/C(C(=O)OC)=C(C)C
InChIInChI=1S/C10H15NO2/c1-7(2)9(10(12)13-5)6-11-8(3)4/h6H,3H2,1-2,4-5H3/b11-6+
InChIKeyURZSWHFRQBVVET-IZZDOVSWSA-N
MW181.23 g/mol
LogP2.10
Rot. Bonds3

About methyl 3-methyl-2-(prop-1-en-2-yliminomethyl)but-2-enoate

methyl 3-methyl-2-(prop-1-en-2-yliminomethyl)but-2-enoate (PubChem CID 144826823) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is methyl 3-methyl-2-(prop-1-en-2-yliminomethyl)but-2-enoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(prop-1-en-2-yliminomethyl)but-2-enoate
PubChem CID144826823
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Namemethyl 3-methyl-2-(prop-1-en-2-yliminomethyl)but-2-enoate
SMILESC=C(C)/N=C/C(C(=O)OC)=C(C)C
InChIInChI=1S/C10H15NO2/c1-7(2)9(10(12)13-5)6-11-8(3)4/h6H,3H2,1-2,4-5H3/b11-6+
InChIKeyURZSWHFRQBVVET-IZZDOVSWSA-N
XLogP2.10
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.10
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'}

Analyze methyl 3-methyl-2-(prop-1-en-2-yliminomethyl)but-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 3-methyl-2-(prop-1-en-2-yliminomethyl)but-2-enoate?
The IUPAC name of methyl 3-methyl-2-(prop-1-en-2-yliminomethyl)but-2-enoate (CID 144826823) is methyl 3-methyl-2-(prop-1-en-2-yliminomethyl)but-2-enoate.
What is the SMILES notation for methyl 3-methyl-2-(prop-1-en-2-yliminomethyl)but-2-enoate?
The canonical SMILES for methyl 3-methyl-2-(prop-1-en-2-yliminomethyl)but-2-enoate is C=C(C)/N=C/C(C(=O)OC)=C(C)C.
What is the InChIKey of methyl 3-methyl-2-(prop-1-en-2-yliminomethyl)but-2-enoate?
The InChIKey is URZSWHFRQBVVET-IZZDOVSWSA-N. The full InChI is InChI=1S/C10H15NO2/c1-7(2)9(10(12)13-5)6-11-8(3)4/h6H,3H2,1-2,4-5H3/b11-6+.
What are the key properties of methyl 3-methyl-2-(prop-1-en-2-yliminomethyl)but-2-enoate?
methyl 3-methyl-2-(prop-1-en-2-yliminomethyl)but-2-enoate has a molecular weight of 181.23 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(prop-1-en-2-yliminomethyl)but-2-enoate is sourced from PubChem (CID 144826823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).