methyl 2-amino-3-(4-amino-4-oxobut-1-enyl)benzoate

C12H14N2O3 — CID 170798557

IUPACmethyl 2-amino-3-(4-amino-4-oxobut-1-enyl)benzoate
SMILESCOC(=O)c1cccc(C=CCC(N)=O)c1N
InChIInChI=1S/C12H14N2O3/c1-17-12(16)9-6-2-4-8(11(9)14)5-3-7-10(13)15/h2-6H,7,14H2,1H3,(H2,13,15)
InChIKeyGRKKSFOZLSXKKR-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.94
Rot. Bonds4

About methyl 2-amino-3-(4-amino-4-oxobut-1-enyl)benzoate

methyl 2-amino-3-(4-amino-4-oxobut-1-enyl)benzoate (PubChem CID 170798557) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 2-amino-3-(4-amino-4-oxobut-1-enyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(4-amino-4-oxobut-1-enyl)benzoate
PubChem CID170798557
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Namemethyl 2-amino-3-(4-amino-4-oxobut-1-enyl)benzoate
SMILESCOC(=O)c1cccc(C=CCC(N)=O)c1N
InChIInChI=1S/C12H14N2O3/c1-17-12(16)9-6-2-4-8(11(9)14)5-3-7-10(13)15/h2-6H,7,14H2,1H3,(H2,13,15)
InChIKeyGRKKSFOZLSXKKR-UHFFFAOYSA-N
XLogP0.94
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-(3-bromoprop-1-enyl)benzoate
CID 169476085
methyl 2-amino-3-[(E)-pent-1-enyl]benzoate
CID 141489164
methyl 3-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate
CID 169457859
3-(2-amino-3-methoxycarbonylphenyl)prop-2-enoic acid
CID 169460852
methyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 169468149
methyl 4-(2-amino-3-methylphenyl)but-3-enoate
CID 170500603
4-(2-methoxyphenyl)but-3-enamide
CID 170797506
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
3-(4-amino-4-oxobut-1-enyl)-2-fluorobenzoic acid
CID 170798147
methyl 4-(2-carbamoylphenyl)but-3-enoate
CID 170501975
methyl 5-(4-amino-4-oxobut-1-enyl)-2-methylbenzoate
CID 170798449
methyl 2-amino-3-propanoylbenzoate
CID 134648415

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(4-amino-4-oxobut-1-enyl)benzoate?
The IUPAC name of methyl 2-amino-3-(4-amino-4-oxobut-1-enyl)benzoate (CID 170798557) is methyl 2-amino-3-(4-amino-4-oxobut-1-enyl)benzoate.
What is the SMILES notation for methyl 2-amino-3-(4-amino-4-oxobut-1-enyl)benzoate?
The canonical SMILES for methyl 2-amino-3-(4-amino-4-oxobut-1-enyl)benzoate is COC(=O)c1cccc(C=CCC(N)=O)c1N.
What is the InChIKey of methyl 2-amino-3-(4-amino-4-oxobut-1-enyl)benzoate?
The InChIKey is GRKKSFOZLSXKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-17-12(16)9-6-2-4-8(11(9)14)5-3-7-10(13)15/h2-6H,7,14H2,1H3,(H2,13,15).
What are the key properties of methyl 2-amino-3-(4-amino-4-oxobut-1-enyl)benzoate?
methyl 2-amino-3-(4-amino-4-oxobut-1-enyl)benzoate has a molecular weight of 234.25 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(4-amino-4-oxobut-1-enyl)benzoate is sourced from PubChem (CID 170798557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).