methyl 4-(4-cyanoanilino)-4-oxobutanoate

C12H12N2O3 — CID 721957

IUPACmethyl 4-(4-cyanoanilino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C12H12N2O3/c1-17-12(16)7-6-11(15)14-10-4-2-9(8-13)3-5-10/h2-5H,6-7H2,1H3,(H,14,15)
InChIKeyYDYONKMINMVIMJ-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.45
Rot. Bonds4

About methyl 4-(4-cyanoanilino)-4-oxobutanoate

methyl 4-(4-cyanoanilino)-4-oxobutanoate (PubChem CID 721957) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is methyl 4-(4-cyanoanilino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-cyanoanilino)-4-oxobutanoate
PubChem CID721957
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Namemethyl 4-(4-cyanoanilino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C12H12N2O3/c1-17-12(16)7-6-11(15)14-10-4-2-9(8-13)3-5-10/h2-5H,6-7H2,1H3,(H,14,15)
InChIKeyYDYONKMINMVIMJ-UHFFFAOYSA-N
XLogP1.45
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N'-bis(4-cyanophenyl)pentanediamide
CID 730657
methyl 4-oxo-4-(4-thiocyanatoanilino)butanoate
CID 108797555
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
methyl 3-(4-cyanoanilino)propanoate
CID 43243076
N-(4-cyanophenyl)pentanamide
CID 2162994
4-O-[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl] 1-O-methyl butanedioate
CID 799819
methyl 4-[4-[[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl]methyl]anilino]-4-oxobutanoate
CID 2835080
N-(4-cyanophenyl)-3-[(2-methylpropan-2-yl)oxy]propanamide
CID 29001508
N-(4-cyanophenyl)-3-(2-propoxyethoxy)propanamide
CID 63685828
methyl 4-(4-carbamoylanilino)-4-oxobutanoate
CID 721935
methyl 4-(4-anilinoanilino)-4-oxobutanoate
CID 730573
3-(4-acetamidoanilino)-N-(4-cyanophenyl)propanamide
CID 109041283

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-cyanoanilino)-4-oxobutanoate?
The IUPAC name of methyl 4-(4-cyanoanilino)-4-oxobutanoate (CID 721957) is methyl 4-(4-cyanoanilino)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(4-cyanoanilino)-4-oxobutanoate?
The canonical SMILES for methyl 4-(4-cyanoanilino)-4-oxobutanoate is COC(=O)CCC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of methyl 4-(4-cyanoanilino)-4-oxobutanoate?
The InChIKey is YDYONKMINMVIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-17-12(16)7-6-11(15)14-10-4-2-9(8-13)3-5-10/h2-5H,6-7H2,1H3,(H,14,15).
What are the key properties of methyl 4-(4-cyanoanilino)-4-oxobutanoate?
methyl 4-(4-cyanoanilino)-4-oxobutanoate has a molecular weight of 232.24 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyanoanilino)-4-oxobutanoate is sourced from PubChem (CID 721957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).