methyl 5-(4-amino-4-oxobut-1-enyl)-2-methylbenzoate

C13H15NO3 — CID 170798449

IUPACmethyl 5-(4-amino-4-oxobut-1-enyl)-2-methylbenzoate
SMILESCOC(=O)c1cc(C=CCC(N)=O)ccc1C
InChIInChI=1S/C13H15NO3/c1-9-6-7-10(4-3-5-12(14)15)8-11(9)13(16)17-2/h3-4,6-8H,5H2,1-2H3,(H2,14,15)
InChIKeyGAKYZOCIFFXACL-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.67
Rot. Bonds4

About methyl 5-(4-amino-4-oxobut-1-enyl)-2-methylbenzoate

methyl 5-(4-amino-4-oxobut-1-enyl)-2-methylbenzoate (PubChem CID 170798449) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 5-(4-amino-4-oxobut-1-enyl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-(4-amino-4-oxobut-1-enyl)-2-methylbenzoate
PubChem CID170798449
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl 5-(4-amino-4-oxobut-1-enyl)-2-methylbenzoate
SMILESCOC(=O)c1cc(C=CCC(N)=O)ccc1C
InChIInChI=1S/C13H15NO3/c1-9-6-7-10(4-3-5-12(14)15)8-11(9)13(16)17-2/h3-4,6-8H,5H2,1-2H3,(H2,14,15)
InChIKeyGAKYZOCIFFXACL-UHFFFAOYSA-N
XLogP1.67
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-methoxycarbonyl-4-methylphenyl)but-3-enoic acid
CID 170484083
methyl 4-(4-amino-4-oxobut-1-enyl)-2-methoxybenzoate
CID 170798773
methyl 5-(4-acetamidobut-1-enyl)-2-methylbenzoate
CID 170489218
3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169460774
methyl 5-(4-azidobut-1-enyl)-2-methylbenzoate
CID 170485808
methyl 5-ethenyl-2-methylbenzoate
CID 10702422
5-(4-amino-4-oxobut-1-enyl)-2-chlorobenzoic acid
CID 170798138
4-(3-chloro-4-methoxyphenyl)but-3-enamide
CID 170797760
methyl 2-chloro-5-(3-chloroprop-1-enyl)benzoate
CID 169477809
methyl 2-amino-3-(4-amino-4-oxobut-1-enyl)benzoate
CID 170798557
4-(3,5-dimethylphenyl)but-3-enamide
CID 170797430
methyl 4-(3-aminoprop-1-enyl)-2-chlorobenzoate
CID 169464022

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-amino-4-oxobut-1-enyl)-2-methylbenzoate?
The IUPAC name of methyl 5-(4-amino-4-oxobut-1-enyl)-2-methylbenzoate (CID 170798449) is methyl 5-(4-amino-4-oxobut-1-enyl)-2-methylbenzoate.
What is the SMILES notation for methyl 5-(4-amino-4-oxobut-1-enyl)-2-methylbenzoate?
The canonical SMILES for methyl 5-(4-amino-4-oxobut-1-enyl)-2-methylbenzoate is COC(=O)c1cc(C=CCC(N)=O)ccc1C.
What is the InChIKey of methyl 5-(4-amino-4-oxobut-1-enyl)-2-methylbenzoate?
The InChIKey is GAKYZOCIFFXACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9-6-7-10(4-3-5-12(14)15)8-11(9)13(16)17-2/h3-4,6-8H,5H2,1-2H3,(H2,14,15).
What are the key properties of methyl 5-(4-amino-4-oxobut-1-enyl)-2-methylbenzoate?
methyl 5-(4-amino-4-oxobut-1-enyl)-2-methylbenzoate has a molecular weight of 233.27 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-amino-4-oxobut-1-enyl)-2-methylbenzoate is sourced from PubChem (CID 170798449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).