methyl 3-amino-5-(3-amino-3-oxoprop-1-enyl)benzoate

C11H12N2O3 — CID 169482349

IUPACmethyl 3-amino-5-(3-amino-3-oxoprop-1-enyl)benzoate
SMILESCOC(=O)c1cc(N)cc(C=CC(N)=O)c1
InChIInChI=1S/C11H12N2O3/c1-16-11(15)8-4-7(2-3-10(13)14)5-9(12)6-8/h2-6H,12H2,1H3,(H2,13,14)
InChIKeyURSOEBVBXNTKLB-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.55
Rot. Bonds3

About methyl 3-amino-5-(3-amino-3-oxoprop-1-enyl)benzoate

methyl 3-amino-5-(3-amino-3-oxoprop-1-enyl)benzoate (PubChem CID 169482349) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is methyl 3-amino-5-(3-amino-3-oxoprop-1-enyl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-(3-amino-3-oxoprop-1-enyl)benzoate
PubChem CID169482349
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Namemethyl 3-amino-5-(3-amino-3-oxoprop-1-enyl)benzoate
SMILESCOC(=O)c1cc(N)cc(C=CC(N)=O)c1
InChIInChI=1S/C11H12N2O3/c1-16-11(15)8-4-7(2-3-10(13)14)5-9(12)6-8/h2-6H,12H2,1H3,(H2,13,14)
InChIKeyURSOEBVBXNTKLB-UHFFFAOYSA-N
XLogP0.55
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.55
H-Bond Donors ≤ 52
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 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
methyl 3-amino-5-[(E)-hydroxyiminomethyl]benzoate
CID 10726461
3-(3-amino-5-chlorophenyl)prop-2-enamide
CID 169481525
3-(3-iodo-5-methoxycarbonylphenyl)prop-2-enoic acid
CID 54396928
3-amino-5-(2-carboxyethenyl)benzoic acid
CID 169460729
methyl 4-(3-amino-3-oxoprop-1-enyl)-3-hydroxybenzoate
CID 169482783
methyl 3-amino-5-(2-hydroxyacetyl)benzoate
CID 90265389
methyl 5-(3-amino-3-oxoprop-1-enyl)-2-fluorobenzoate
CID 169482221
dimethyl 5-formylbenzene-1,3-dicarboxylate
CID 15183982
methyl 3,5-bis[(E)-3-methoxyprop-1-enyl]benzoate
CID 57456870
(E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enamide
CID 170876558
ethane;methyl 3-amino-5-(hydroxymethyl)benzoate
CID 145485073

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(3-amino-3-oxoprop-1-enyl)benzoate?
The IUPAC name of methyl 3-amino-5-(3-amino-3-oxoprop-1-enyl)benzoate (CID 169482349) is methyl 3-amino-5-(3-amino-3-oxoprop-1-enyl)benzoate.
What is the SMILES notation for methyl 3-amino-5-(3-amino-3-oxoprop-1-enyl)benzoate?
The canonical SMILES for methyl 3-amino-5-(3-amino-3-oxoprop-1-enyl)benzoate is COC(=O)c1cc(N)cc(C=CC(N)=O)c1.
What is the InChIKey of methyl 3-amino-5-(3-amino-3-oxoprop-1-enyl)benzoate?
The InChIKey is URSOEBVBXNTKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-16-11(15)8-4-7(2-3-10(13)14)5-9(12)6-8/h2-6H,12H2,1H3,(H2,13,14).
What are the key properties of methyl 3-amino-5-(3-amino-3-oxoprop-1-enyl)benzoate?
methyl 3-amino-5-(3-amino-3-oxoprop-1-enyl)benzoate has a molecular weight of 220.23 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(3-amino-3-oxoprop-1-enyl)benzoate is sourced from PubChem (CID 169482349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).