methyl 2-(2-aminoethyl)-3-oxo-1H-isoindole-5-carboxylate;hydrochloride

C12H15ClN2O3 — CID 166000859

IUPACmethyl 2-(2-aminoethyl)-3-oxo-1H-isoindole-5-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc2c(c1)C(=O)N(CCN)C2.Cl
InChIInChI=1S/C12H14N2O3.ClH/c1-17-12(16)8-2-3-9-7-14(5-4-13)11(15)10(9)6-8;/h2-3,6H,4-5,7,13H2,1H3;1H
InChIKeyKKNATCOBGJLGIB-UHFFFAOYSA-N
MW270.72 g/mol
LogP0.81
Rot. Bonds3

About methyl 2-(2-aminoethyl)-3-oxo-1H-isoindole-5-carboxylate;hydrochloride

methyl 2-(2-aminoethyl)-3-oxo-1H-isoindole-5-carboxylate;hydrochloride (PubChem CID 166000859) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is methyl 2-(2-aminoethyl)-3-oxo-1H-isoindole-5-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(2-aminoethyl)-3-oxo-1H-isoindole-5-carboxylate;hydrochloride
PubChem CID166000859
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Namemethyl 2-(2-aminoethyl)-3-oxo-1H-isoindole-5-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc2c(c1)C(=O)N(CCN)C2.Cl
InChIInChI=1S/C12H14N2O3.ClH/c1-17-12(16)8-2-3-9-7-14(5-4-13)11(15)10(9)6-8;/h2-3,6H,4-5,7,13H2,1H3;1H
InChIKeyKKNATCOBGJLGIB-UHFFFAOYSA-N
XLogP0.81
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-carboxy-N-(5-carboxypentyl)phthalimide
CID 1726561
2-(2,6-Dioxopiperidin-3-yl)-1,3-dioxoisoindoline-5-carboxylic Acid
CID 25195297
2-Ethyl-1,3-dioxoisoindoline-5-carboxylic acid
CID 707457
Methyl 2-cyclohexyl-1,3-dioxo-5-isoindolinecarboxylate
CID 772473
1-Hydroxy-3-oxo-2-propyl-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 5308695
Methyl 2,5-bis(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoate
CID 464169
2-(2-Methoxyethyl)-1,3-dioxo-5-isoindolinecarboxylic acid
CID 2208969
2,3-Dihydro-2-(1-methylethyl)-1,3-dioxo-1H-isoindole-5-carboxylic acid
CID 734424
2-butyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 2434770
1,3-dioxo-2-(prop-2-en-1-yl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 3507591
2-(3-Methoxypropyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 1642421
1,3-Dioxo-2-propylisoindoline-5-carboxylic acid
CID 897289

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-aminoethyl)-3-oxo-1H-isoindole-5-carboxylate;hydrochloride?
The IUPAC name of methyl 2-(2-aminoethyl)-3-oxo-1H-isoindole-5-carboxylate;hydrochloride (CID 166000859) is methyl 2-(2-aminoethyl)-3-oxo-1H-isoindole-5-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-(2-aminoethyl)-3-oxo-1H-isoindole-5-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-(2-aminoethyl)-3-oxo-1H-isoindole-5-carboxylate;hydrochloride is COC(=O)c1ccc2c(c1)C(=O)N(CCN)C2.Cl.
What is the InChIKey of methyl 2-(2-aminoethyl)-3-oxo-1H-isoindole-5-carboxylate;hydrochloride?
The InChIKey is KKNATCOBGJLGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3.ClH/c1-17-12(16)8-2-3-9-7-14(5-4-13)11(15)10(9)6-8;/h2-3,6H,4-5,7,13H2,1H3;1H.
What are the key properties of methyl 2-(2-aminoethyl)-3-oxo-1H-isoindole-5-carboxylate;hydrochloride?
methyl 2-(2-aminoethyl)-3-oxo-1H-isoindole-5-carboxylate;hydrochloride has a molecular weight of 270.72 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-aminoethyl)-3-oxo-1H-isoindole-5-carboxylate;hydrochloride is sourced from PubChem (CID 166000859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).