methyl 2-benzylidene-3-iminobutanoate

C12H13NO2 — CID 74519156

IUPACmethyl 2-benzylidene-3-iminobutanoate
SMILES[H]/N=C(\C)C(=Cc1ccccc1)C(=O)OC
InChIInChI=1S/C12H13NO2/c1-9(13)11(12(14)15-2)8-10-6-4-3-5-7-10/h3-8,13H,1-2H3/b11-8?,13-9+
InChIKeyZNICRJNTAGOCDD-JGVUFJOKSA-N
MW203.24 g/mol
LogP2.28
Rot. Bonds3

About methyl 2-benzylidene-3-iminobutanoate

methyl 2-benzylidene-3-iminobutanoate (PubChem CID 74519156) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is methyl 2-benzylidene-3-iminobutanoate.

Molecular Properties

Compound Namemethyl 2-benzylidene-3-iminobutanoate
PubChem CID74519156
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Namemethyl 2-benzylidene-3-iminobutanoate
SMILES[H]/N=C(\C)C(=Cc1ccccc1)C(=O)OC
InChIInChI=1S/C12H13NO2/c1-9(13)11(12(14)15-2)8-10-6-4-3-5-7-10/h3-8,13H,1-2H3/b11-8?,13-9+
InChIKeyZNICRJNTAGOCDD-JGVUFJOKSA-N
XLogP2.28
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
methyl 2-benzylidene-3-oxopentanoate
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methyl 2-imino-4-phenylbut-3-enoate
CID 91293785
3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate
CID 14168531
methyl (Z)-2-(2-chlorobenzoyl)-3-phenylprop-2-enoate
CID 101398974
dimethyl 2-[(4-methylphenyl)methylidene]propanedioate
CID 12501489
methyl (E)-2-(4-chlorobenzoyl)-3-phenylprop-2-enoate
CID 24808600
dimethyl 2-(pyridin-4-ylmethylidene)propanedioate
CID 12057009
methyl (E,2E)-2-benzylidene-4-phenylbut-3-enoate
CID 23634618
methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate;hydrobromide
CID 71456452
methyl 3-phenyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enoate
CID 54040645
methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate
CID 42598055

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzylidene-3-iminobutanoate?
The IUPAC name of methyl 2-benzylidene-3-iminobutanoate (CID 74519156) is methyl 2-benzylidene-3-iminobutanoate.
What is the SMILES notation for methyl 2-benzylidene-3-iminobutanoate?
The canonical SMILES for methyl 2-benzylidene-3-iminobutanoate is [H]/N=C(\C)C(=Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-benzylidene-3-iminobutanoate?
The InChIKey is ZNICRJNTAGOCDD-JGVUFJOKSA-N. The full InChI is InChI=1S/C12H13NO2/c1-9(13)11(12(14)15-2)8-10-6-4-3-5-7-10/h3-8,13H,1-2H3/b11-8?,13-9+.
What are the key properties of methyl 2-benzylidene-3-iminobutanoate?
methyl 2-benzylidene-3-iminobutanoate has a molecular weight of 203.24 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzylidene-3-iminobutanoate is sourced from PubChem (CID 74519156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).