methyl 2-amino-5-(3-amino-3-oxoprop-1-enyl)-4-chlorobenzoate

C11H11ClN2O3 — CID 169482798

IUPACmethyl 2-amino-5-(3-amino-3-oxoprop-1-enyl)-4-chlorobenzoate
SMILESCOC(=O)c1cc(C=CC(N)=O)c(Cl)cc1N
InChIInChI=1S/C11H11ClN2O3/c1-17-11(16)7-4-6(2-3-10(14)15)8(12)5-9(7)13/h2-5H,13H2,1H3,(H2,14,15)
InChIKeyILGOSRBDVNVCIZ-UHFFFAOYSA-N
MW254.67 g/mol
LogP1.21
Rot. Bonds3

About methyl 2-amino-5-(3-amino-3-oxoprop-1-enyl)-4-chlorobenzoate

methyl 2-amino-5-(3-amino-3-oxoprop-1-enyl)-4-chlorobenzoate (PubChem CID 169482798) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is methyl 2-amino-5-(3-amino-3-oxoprop-1-enyl)-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(3-amino-3-oxoprop-1-enyl)-4-chlorobenzoate
PubChem CID169482798
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC Namemethyl 2-amino-5-(3-amino-3-oxoprop-1-enyl)-4-chlorobenzoate
SMILESCOC(=O)c1cc(C=CC(N)=O)c(Cl)cc1N
InChIInChI=1S/C11H11ClN2O3/c1-17-11(16)7-4-6(2-3-10(14)15)8(12)5-9(7)13/h2-5H,13H2,1H3,(H2,14,15)
InChIKeyILGOSRBDVNVCIZ-UHFFFAOYSA-N
XLogP1.21
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 51.21
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

3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enamide
CID 169482171
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
3-(2-chloro-5-fluoro-4-methylphenyl)prop-2-enamide
CID 169481644
methyl 4-(3-amino-3-oxoprop-1-enyl)-5-fluoro-2-nitrobenzoate
CID 169482654
methyl 4-amino-2-chloro-5-iodobenzoate
CID 11839203
methyl 2-amino-4-chloro-5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoate
CID 171865217
methyl 4-(3-amino-3-oxoprop-1-enyl)-3-hydroxybenzoate
CID 169482783
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 2-amino-4-chloro-5-(3-sulfanylprop-1-ynyl)benzoate
CID 169487689
methyl 2-amino-5-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoate
CID 170829177
methyl 4-(3-amino-3-oxoprop-1-enyl)-1-methylpyrazole-5-carboxylate
CID 169482772
methyl 5-(3-amino-3-oxoprop-1-enyl)-2-fluorobenzoate
CID 169482221

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(3-amino-3-oxoprop-1-enyl)-4-chlorobenzoate?
The IUPAC name of methyl 2-amino-5-(3-amino-3-oxoprop-1-enyl)-4-chlorobenzoate (CID 169482798) is methyl 2-amino-5-(3-amino-3-oxoprop-1-enyl)-4-chlorobenzoate.
What is the SMILES notation for methyl 2-amino-5-(3-amino-3-oxoprop-1-enyl)-4-chlorobenzoate?
The canonical SMILES for methyl 2-amino-5-(3-amino-3-oxoprop-1-enyl)-4-chlorobenzoate is COC(=O)c1cc(C=CC(N)=O)c(Cl)cc1N.
What is the InChIKey of methyl 2-amino-5-(3-amino-3-oxoprop-1-enyl)-4-chlorobenzoate?
The InChIKey is ILGOSRBDVNVCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c1-17-11(16)7-4-6(2-3-10(14)15)8(12)5-9(7)13/h2-5H,13H2,1H3,(H2,14,15).
What are the key properties of methyl 2-amino-5-(3-amino-3-oxoprop-1-enyl)-4-chlorobenzoate?
methyl 2-amino-5-(3-amino-3-oxoprop-1-enyl)-4-chlorobenzoate has a molecular weight of 254.67 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(3-amino-3-oxoprop-1-enyl)-4-chlorobenzoate is sourced from PubChem (CID 169482798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).