2-[4-amino-2-(methoxymethyl)phenyl]-5-chloroisoindole-1,3-dione;hydrochloride

C16H14Cl2N2O3 — CID 22761656

IUPAC2-[4-amino-2-(methoxymethyl)phenyl]-5-chloroisoindole-1,3-dione;hydrochloride
SMILESCOCc1cc(N)ccc1N1C(=O)c2ccc(Cl)cc2C1=O.Cl
InChIInChI=1S/C16H13ClN2O3.ClH/c1-22-8-9-6-11(18)3-5-14(9)19-15(20)12-4-2-10(17)7-13(12)16(19)21;/h2-7H,8,18H2,1H3;1H
InChIKeyRNJIQFBDVPJKOQ-UHFFFAOYSA-N
MW353.21 g/mol
LogP3.29
Rot. Bonds3

About 2-[4-amino-2-(methoxymethyl)phenyl]-5-chloroisoindole-1,3-dione;hydrochloride

2-[4-amino-2-(methoxymethyl)phenyl]-5-chloroisoindole-1,3-dione;hydrochloride (PubChem CID 22761656) has the molecular formula C16H14Cl2N2O3 and a molecular weight of 353.21 g/mol. Its IUPAC name is 2-[4-amino-2-(methoxymethyl)phenyl]-5-chloroisoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[4-amino-2-(methoxymethyl)phenyl]-5-chloroisoindole-1,3-dione;hydrochloride
PubChem CID22761656
Molecular FormulaC16H14Cl2N2O3
Molecular Weight353.21 g/mol
Exact Mass352.04
IUPAC Name2-[4-amino-2-(methoxymethyl)phenyl]-5-chloroisoindole-1,3-dione;hydrochloride
SMILESCOCc1cc(N)ccc1N1C(=O)c2ccc(Cl)cc2C1=O.Cl
InChIInChI=1S/C16H13ClN2O3.ClH/c1-22-8-9-6-11(18)3-5-14(9)19-15(20)12-4-2-10(17)7-13(12)16(19)21;/h2-7H,8,18H2,1H3;1H
InChIKeyRNJIQFBDVPJKOQ-UHFFFAOYSA-N
XLogP3.29
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-3-(methoxymethyl)aniline
CID 59165672
5-amino-2-(4-bromo-2-ethylphenyl)isoindole-1,3-dione
CID 81289908
5-amino-2-(5-amino-2-methoxyphenyl)isoindole-1,3-dione
CID 139787309
5-amino-2-(2-fluorophenyl)isoindole-1,3-dione
CID 28773180
2-(2-amino-5-chlorophenyl)-5-methylisoindole-1,3-dione
CID 43345930
2-[4-[(4-aminocyclohexyl)methylamino]-2-methylphenyl]-5-chloroisoindole-1,3-dione
CID 59549623
5-chloro-2-(2,6-diethylphenyl)isoindole-1,3-dione
CID 13245428
5-amino-2-(4-amino-2,6-dichlorophenyl)isoindole-1,3-dione
CID 139787354
5-amino-2-(3,5-dimethoxyphenyl)isoindole-1,3-dione
CID 86258282
2-(5-amino-2-fluorophenyl)-5-bromoisoindole-1,3-dione
CID 43167704
2-(2-amino-5-chlorophenyl)-5-bromoisoindole-1,3-dione
CID 43345931
N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]acetamide
CID 19169546

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-2-(methoxymethyl)phenyl]-5-chloroisoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[4-amino-2-(methoxymethyl)phenyl]-5-chloroisoindole-1,3-dione;hydrochloride (CID 22761656) is 2-[4-amino-2-(methoxymethyl)phenyl]-5-chloroisoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[4-amino-2-(methoxymethyl)phenyl]-5-chloroisoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[4-amino-2-(methoxymethyl)phenyl]-5-chloroisoindole-1,3-dione;hydrochloride is COCc1cc(N)ccc1N1C(=O)c2ccc(Cl)cc2C1=O.Cl.
What is the InChIKey of 2-[4-amino-2-(methoxymethyl)phenyl]-5-chloroisoindole-1,3-dione;hydrochloride?
The InChIKey is RNJIQFBDVPJKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3.ClH/c1-22-8-9-6-11(18)3-5-14(9)19-15(20)12-4-2-10(17)7-13(12)16(19)21;/h2-7H,8,18H2,1H3;1H.
What are the key properties of 2-[4-amino-2-(methoxymethyl)phenyl]-5-chloroisoindole-1,3-dione;hydrochloride?
2-[4-amino-2-(methoxymethyl)phenyl]-5-chloroisoindole-1,3-dione;hydrochloride has a molecular weight of 353.21 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-2-(methoxymethyl)phenyl]-5-chloroisoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 22761656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).