methyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate

C12H13NO3 — CID 12621199

IUPACmethyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)Nc1ccccc1C
InChIInChI=1S/C12H13NO3/c1-9-5-3-4-6-10(9)13-11(14)7-8-12(15)16-2/h3-8H,1-2H3,(H,13,14)/b8-7+
InChIKeyOCVCBDZWCVHXIM-BQYQJAHWSA-N
MW219.24 g/mol
LogP1.66
Rot. Bonds3

About methyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate

methyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate (PubChem CID 12621199) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate
PubChem CID12621199
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)Nc1ccccc1C
InChIInChI=1S/C12H13NO3/c1-9-5-3-4-6-10(9)13-11(14)7-8-12(15)16-2/h3-8H,1-2H3,(H,13,14)/b8-7+
InChIKeyOCVCBDZWCVHXIM-BQYQJAHWSA-N
XLogP1.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.66
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

methyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate
CID 851837
methyl (Z)-4-[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,3-dimethylanilino]-4-oxobut-2-enoate
CID 134489407
methyl (E)-4-oxo-4-(2-propan-2-ylanilino)but-2-enoate
CID 851932
2,2,3,3-tetrafluoropropyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate
CID 2297721
3-(4-methoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 5036068
ethane;(E)-N-(2-methylphenyl)-3-phenylprop-2-enamide
CID 91574735
ethyl 4-(2-hydroxyanilino)-4-oxobut-2-enoate
CID 131843692
(2Z)-2-hydroxyimino-N-(2-methylphenyl)acetamide
CID 6399046
2-hydroxyimino-N-(2-methylphenyl)acetamide
CID 6399302
(E)-3-(4-fluorophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 875151
(E)-3-(2-chlorophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 692554
(E)-3-(3,5-dichlorophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 24554768

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate (CID 12621199) is methyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)Nc1ccccc1C.
What is the InChIKey of methyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate?
The InChIKey is OCVCBDZWCVHXIM-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H13NO3/c1-9-5-3-4-6-10(9)13-11(14)7-8-12(15)16-2/h3-8H,1-2H3,(H,13,14)/b8-7+.
What are the key properties of methyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate?
methyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate has a molecular weight of 219.24 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 12621199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).