methyl 3-(4-amino-4-oxobut-1-ynyl)benzoate

C12H11NO3 — CID 170473312

IUPACmethyl 3-(4-amino-4-oxobut-1-ynyl)benzoate
SMILESCOC(=O)c1cccc(C#CCC(N)=O)c1
InChIInChI=1S/C12H11NO3/c1-16-12(15)10-6-2-4-9(8-10)5-3-7-11(13)14/h2,4,6,8H,7H2,1H3,(H2,13,14)
InChIKeyIFWSNQAKHHCAMV-UHFFFAOYSA-N
MW217.22 g/mol
LogP0.70
Rot. Bonds2

About methyl 3-(4-amino-4-oxobut-1-ynyl)benzoate

methyl 3-(4-amino-4-oxobut-1-ynyl)benzoate (PubChem CID 170473312) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is methyl 3-(4-amino-4-oxobut-1-ynyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(4-amino-4-oxobut-1-ynyl)benzoate
PubChem CID170473312
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Namemethyl 3-(4-amino-4-oxobut-1-ynyl)benzoate
SMILESCOC(=O)c1cccc(C#CCC(N)=O)c1
InChIInChI=1S/C12H11NO3/c1-16-12(15)10-6-2-4-9(8-10)5-3-7-11(13)14/h2,4,6,8H,7H2,1H3,(H2,13,14)
InChIKeyIFWSNQAKHHCAMV-UHFFFAOYSA-N
XLogP0.70
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-amino-4-oxobut-1-ynyl)-5-nitrobenzoate
CID 170473985
methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
CID 46430776
4-(3-anilinophenyl)but-3-ynamide
CID 170474005
3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816355
methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]benzoate
CID 171843917
methyl 3-[(3S)-3-hydroxy-4,4-dimethoxybut-1-ynyl]benzoate
CID 129363775
methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
ethyl 3-[4-(methylamino)but-1-ynyl]benzoate
CID 170464840
CID 159558349
CID 159558349
CID 70265363
CID 70265363
4-(3-nitrophenyl)but-3-ynamide
CID 170473123
methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]phenyl]ethynyl]benzoate
CID 172869673

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-4-oxobut-1-ynyl)benzoate?
The IUPAC name of methyl 3-(4-amino-4-oxobut-1-ynyl)benzoate (CID 170473312) is methyl 3-(4-amino-4-oxobut-1-ynyl)benzoate.
What is the SMILES notation for methyl 3-(4-amino-4-oxobut-1-ynyl)benzoate?
The canonical SMILES for methyl 3-(4-amino-4-oxobut-1-ynyl)benzoate is COC(=O)c1cccc(C#CCC(N)=O)c1.
What is the InChIKey of methyl 3-(4-amino-4-oxobut-1-ynyl)benzoate?
The InChIKey is IFWSNQAKHHCAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-16-12(15)10-6-2-4-9(8-10)5-3-7-11(13)14/h2,4,6,8H,7H2,1H3,(H2,13,14).
What are the key properties of methyl 3-(4-amino-4-oxobut-1-ynyl)benzoate?
methyl 3-(4-amino-4-oxobut-1-ynyl)benzoate has a molecular weight of 217.22 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-amino-4-oxobut-1-ynyl)benzoate is sourced from PubChem (CID 170473312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).