methyl 2-(anilinomethylidene)butanoate

C12H15NO2 — CID 174882516

IUPACmethyl 2-(anilinomethylidene)butanoate
SMILESCCC(=CNc1ccccc1)C(=O)OC
InChIInChI=1S/C12H15NO2/c1-3-10(12(14)15-2)9-13-11-7-5-4-6-8-11/h4-9,13H,3H2,1-2H3
InChIKeyFQJVZQPUOWTSBI-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.57
Rot. Bonds4

About methyl 2-(anilinomethylidene)butanoate

methyl 2-(anilinomethylidene)butanoate (PubChem CID 174882516) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl 2-(anilinomethylidene)butanoate.

Molecular Properties

Compound Namemethyl 2-(anilinomethylidene)butanoate
PubChem CID174882516
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl 2-(anilinomethylidene)butanoate
SMILESCCC(=CNc1ccccc1)C(=O)OC
InChIInChI=1S/C12H15NO2/c1-3-10(12(14)15-2)9-13-11-7-5-4-6-8-11/h4-9,13H,3H2,1-2H3
InChIKeyFQJVZQPUOWTSBI-UHFFFAOYSA-N
XLogP2.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-anilino-2-methoxycarbonylprop-2-enoic acid
CID 23246551
(E)-1-anilino-2-methylpent-1-en-3-one
CID 102121591
ethyl (2E)-2-[[2-[[(E)-2-ethoxycarbonylbut-1-enyl]amino]anilino]methylidene]butanoate
CID 102329374
dimethyl 4-(anilinomethylidene)pent-2-enedioate
CID 3660146
(1-anilino-3-ethoxy-3-oxoprop-1-en-2-yl)-triphenylphosphanium
CID 102222732
dimethyl 2-(3-anilinoprop-2-enylidene)propanedioate
CID 72578596
dimethyl 2-[(4-phenylmethoxyanilino)methylidene]propanedioate
CID 140877905
methyl 2-(2-phenylethyl)but-2-enoate
CID 162347431
methyl (E)-3-anilino-2-(4-methoxyphenyl)sulfonylprop-2-enoate
CID 53337026
methyl 2-ethyl-4-(2-hydroxyphenyl)sulfanylbut-2-enoate
CID 77102155
methyl (Z)-2-ethyl-4-(2-methylanilino)but-2-enoate
CID 103234978
methyl (Z)-2-ethyl-4-(2-ethylanilino)but-2-enoate
CID 103235876

Frequently Asked Questions

What is the IUPAC name of methyl 2-(anilinomethylidene)butanoate?
The IUPAC name of methyl 2-(anilinomethylidene)butanoate (CID 174882516) is methyl 2-(anilinomethylidene)butanoate.
What is the SMILES notation for methyl 2-(anilinomethylidene)butanoate?
The canonical SMILES for methyl 2-(anilinomethylidene)butanoate is CCC(=CNc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-(anilinomethylidene)butanoate?
The InChIKey is FQJVZQPUOWTSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-3-10(12(14)15-2)9-13-11-7-5-4-6-8-11/h4-9,13H,3H2,1-2H3.
What are the key properties of methyl 2-(anilinomethylidene)butanoate?
methyl 2-(anilinomethylidene)butanoate has a molecular weight of 205.26 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(anilinomethylidene)butanoate is sourced from PubChem (CID 174882516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).