5-chloro-2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione

C17H15ClN2O3 — CID 25271532

IUPAC5-chloro-2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione
SMILESCOc1cc(N2C(=O)c3ccc(Cl)cc3C2=O)ccc1N(C)C
InChIInChI=1S/C17H15ClN2O3/c1-19(2)14-7-5-11(9-15(14)23-3)20-16(21)12-6-4-10(18)8-13(12)17(20)22/h4-9H,1-3H3
InChIKeyXZOACAZWWQULTG-UHFFFAOYSA-N
MW330.77 g/mol
LogP3.22
Rot. Bonds3

About 5-chloro-2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione

5-chloro-2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione (PubChem CID 25271532) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is 5-chloro-2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-chloro-2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione
PubChem CID25271532
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name5-chloro-2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione
SMILESCOc1cc(N2C(=O)c3ccc(Cl)cc3C2=O)ccc1N(C)C
InChIInChI=1S/C17H15ClN2O3/c1-19(2)14-7-5-11(9-15(14)23-3)20-16(21)12-6-4-10(18)8-13(12)17(20)22/h4-9H,1-3H3
InChIKeyXZOACAZWWQULTG-UHFFFAOYSA-N
XLogP3.22
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione?
The IUPAC name of 5-chloro-2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione (CID 25271532) is 5-chloro-2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-chloro-2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione?
The canonical SMILES for 5-chloro-2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione is COc1cc(N2C(=O)c3ccc(Cl)cc3C2=O)ccc1N(C)C.
What is the InChIKey of 5-chloro-2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione?
The InChIKey is XZOACAZWWQULTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c1-19(2)14-7-5-11(9-15(14)23-3)20-16(21)12-6-4-10(18)8-13(12)17(20)22/h4-9H,1-3H3.
What are the key properties of 5-chloro-2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione?
5-chloro-2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione has a molecular weight of 330.77 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione is sourced from PubChem (CID 25271532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).