2-[(4-amino-2-hydroxyanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C15H16ClN3O3 — CID 3766642

IUPAC2-[(4-amino-2-hydroxyanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESNc1ccc(NCN2C(=O)C3CC=C(Cl)CC3C2=O)c(O)c1
InChIInChI=1S/C15H16ClN3O3/c16-8-1-3-10-11(5-8)15(22)19(14(10)21)7-18-12-4-2-9(17)6-13(12)20/h1-2,4,6,10-11,18,20H,3,5,7,17H2
InChIKeyPHWDNIUYVWULSB-UHFFFAOYSA-N
MW321.76 g/mol
LogP1.86
Rot. Bonds3

About 2-[(4-amino-2-hydroxyanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[(4-amino-2-hydroxyanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 3766642) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 2-[(4-amino-2-hydroxyanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-amino-2-hydroxyanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID3766642
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name2-[(4-amino-2-hydroxyanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESNc1ccc(NCN2C(=O)C3CC=C(Cl)CC3C2=O)c(O)c1
InChIInChI=1S/C15H16ClN3O3/c16-8-1-3-10-11(5-8)15(22)19(14(10)21)7-18-12-4-2-9(17)6-13(12)20/h1-2,4,6,10-11,18,20H,3,5,7,17H2
InChIKeyPHWDNIUYVWULSB-UHFFFAOYSA-N
XLogP1.86
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-2-hydroxyanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[(4-amino-2-hydroxyanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 3766642) is 2-[(4-amino-2-hydroxyanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[(4-amino-2-hydroxyanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[(4-amino-2-hydroxyanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Nc1ccc(NCN2C(=O)C3CC=C(Cl)CC3C2=O)c(O)c1.
What is the InChIKey of 2-[(4-amino-2-hydroxyanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is PHWDNIUYVWULSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c16-8-1-3-10-11(5-8)15(22)19(14(10)21)7-18-12-4-2-9(17)6-13(12)20/h1-2,4,6,10-11,18,20H,3,5,7,17H2.
What are the key properties of 2-[(4-amino-2-hydroxyanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[(4-amino-2-hydroxyanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 321.76 g/mol, XLogP of 1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-2-hydroxyanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 3766642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).