methyl 4-amino-3-[(E)-3-oxobut-1-enyl]benzoate

C12H13NO3 — CID 147050972

IUPACmethyl 4-amino-3-[(E)-3-oxobut-1-enyl]benzoate
SMILESCOC(=O)c1ccc(N)c(/C=C/C(C)=O)c1
InChIInChI=1S/C12H13NO3/c1-8(14)3-4-9-7-10(12(15)16-2)5-6-11(9)13/h3-7H,13H2,1-2H3/b4-3+
InChIKeyBBHIFIPOAYTTEI-ONEGZZNKSA-N
MW219.24 g/mol
LogP1.66
Rot. Bonds3

About methyl 4-amino-3-[(E)-3-oxobut-1-enyl]benzoate

methyl 4-amino-3-[(E)-3-oxobut-1-enyl]benzoate (PubChem CID 147050972) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 4-amino-3-[(E)-3-oxobut-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[(E)-3-oxobut-1-enyl]benzoate
PubChem CID147050972
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 4-amino-3-[(E)-3-oxobut-1-enyl]benzoate
SMILESCOC(=O)c1ccc(N)c(/C=C/C(C)=O)c1
InChIInChI=1S/C12H13NO3/c1-8(14)3-4-9-7-10(12(15)16-2)5-6-11(9)13/h3-7H,13H2,1-2H3/b4-3+
InChIKeyBBHIFIPOAYTTEI-ONEGZZNKSA-N
XLogP1.66
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
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 ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate
CID 91202728
methyl 3-[(E)-3-oxobut-1-enyl]-1H-indole-6-carboxylate
CID 22627427
methyl 4-amino-3-methoxybenzoate
CID 602411
methyl 4-(3-amino-3-oxoprop-1-enyl)-3-hydroxybenzoate
CID 169482783
methyl 4-amino-3-[(E)-5-oxohex-3-en-3-yl]benzoate
CID 143148765
methyl 4-amino-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoate
CID 169470205
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
(E)-4-(4-amino-3-methylphenyl)but-3-en-2-one
CID 155030375
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
methyl 4-amino-3-(dimethylamino)benzoate;hydrochloride
CID 75525893
methyl 4-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 123446062
methyl (E)-3-(2-amino-5-tert-butylphenyl)prop-2-enoate
CID 23003531

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[(E)-3-oxobut-1-enyl]benzoate?
The IUPAC name of methyl 4-amino-3-[(E)-3-oxobut-1-enyl]benzoate (CID 147050972) is methyl 4-amino-3-[(E)-3-oxobut-1-enyl]benzoate.
What is the SMILES notation for methyl 4-amino-3-[(E)-3-oxobut-1-enyl]benzoate?
The canonical SMILES for methyl 4-amino-3-[(E)-3-oxobut-1-enyl]benzoate is COC(=O)c1ccc(N)c(/C=C/C(C)=O)c1.
What is the InChIKey of methyl 4-amino-3-[(E)-3-oxobut-1-enyl]benzoate?
The InChIKey is BBHIFIPOAYTTEI-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8(14)3-4-9-7-10(12(15)16-2)5-6-11(9)13/h3-7H,13H2,1-2H3/b4-3+.
What are the key properties of methyl 4-amino-3-[(E)-3-oxobut-1-enyl]benzoate?
methyl 4-amino-3-[(E)-3-oxobut-1-enyl]benzoate has a molecular weight of 219.24 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[(E)-3-oxobut-1-enyl]benzoate is sourced from PubChem (CID 147050972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).