methyl 5-amino-3-chloro-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoate

C13H14ClN3O4 — CID 107196169

IUPACmethyl 5-amino-3-chloro-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1NC1CC(=O)N(C)C1=O
InChIInChI=1S/C13H14ClN3O4/c1-17-10(18)5-9(12(17)19)16-11-7(13(20)21-2)3-6(15)4-8(11)14/h3-4,9,16H,5,15H2,1-2H3
InChIKeyGDSRALJPMCQPNQ-UHFFFAOYSA-N
MW311.73 g/mol
LogP0.88
Rot. Bonds3

About methyl 5-amino-3-chloro-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoate

methyl 5-amino-3-chloro-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoate (PubChem CID 107196169) has the molecular formula C13H14ClN3O4 and a molecular weight of 311.73 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoate
PubChem CID107196169
Molecular FormulaC13H14ClN3O4
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC Namemethyl 5-amino-3-chloro-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1NC1CC(=O)N(C)C1=O
InChIInChI=1S/C13H14ClN3O4/c1-17-10(18)5-9(12(17)19)16-11-7(13(20)21-2)3-6(15)4-8(11)14/h3-4,9,16H,5,15H2,1-2H3
InChIKeyGDSRALJPMCQPNQ-UHFFFAOYSA-N
XLogP0.88
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoate (CID 107196169) is methyl 5-amino-3-chloro-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoate is COC(=O)c1cc(N)cc(Cl)c1NC1CC(=O)N(C)C1=O.
What is the InChIKey of methyl 5-amino-3-chloro-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoate?
The InChIKey is GDSRALJPMCQPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O4/c1-17-10(18)5-9(12(17)19)16-11-7(13(20)21-2)3-6(15)4-8(11)14/h3-4,9,16H,5,15H2,1-2H3.
What are the key properties of methyl 5-amino-3-chloro-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoate?
methyl 5-amino-3-chloro-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoate has a molecular weight of 311.73 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoate is sourced from PubChem (CID 107196169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).