2-[(4-amino-3-methylphenyl)methyl]-4,5,6,7-tetrachloroisoindole-1,3-dione

C16H10Cl4N2O2 — CID 139672848

IUPAC2-[(4-amino-3-methylphenyl)methyl]-4,5,6,7-tetrachloroisoindole-1,3-dione
SMILESCc1cc(CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)ccc1N
InChIInChI=1S/C16H10Cl4N2O2/c1-6-4-7(2-3-8(6)21)5-22-15(23)9-10(16(22)24)12(18)14(20)13(19)11(9)17/h2-4H,5,21H2,1H3
InChIKeyJZNNGFDREBOOFJ-UHFFFAOYSA-N
MW404.08 g/mol
LogP4.99
Rot. Bonds2

About 2-[(4-amino-3-methylphenyl)methyl]-4,5,6,7-tetrachloroisoindole-1,3-dione

2-[(4-amino-3-methylphenyl)methyl]-4,5,6,7-tetrachloroisoindole-1,3-dione (PubChem CID 139672848) has the molecular formula C16H10Cl4N2O2 and a molecular weight of 404.08 g/mol. Its IUPAC name is 2-[(4-amino-3-methylphenyl)methyl]-4,5,6,7-tetrachloroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-amino-3-methylphenyl)methyl]-4,5,6,7-tetrachloroisoindole-1,3-dione
PubChem CID139672848
Molecular FormulaC16H10Cl4N2O2
Molecular Weight404.08 g/mol
Exact Mass401.95
IUPAC Name2-[(4-amino-3-methylphenyl)methyl]-4,5,6,7-tetrachloroisoindole-1,3-dione
SMILESCc1cc(CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)ccc1N
InChIInChI=1S/C16H10Cl4N2O2/c1-6-4-7(2-3-8(6)21)5-22-15(23)9-10(16(22)24)12(18)14(20)13(19)11(9)17/h2-4H,5,21H2,1H3
InChIKeyJZNNGFDREBOOFJ-UHFFFAOYSA-N
XLogP4.99
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.08
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-3-methylphenyl)methyl]-4,5,6,7-tetrachloroisoindole-1,3-dione?
The IUPAC name of 2-[(4-amino-3-methylphenyl)methyl]-4,5,6,7-tetrachloroisoindole-1,3-dione (CID 139672848) is 2-[(4-amino-3-methylphenyl)methyl]-4,5,6,7-tetrachloroisoindole-1,3-dione.
What is the SMILES notation for 2-[(4-amino-3-methylphenyl)methyl]-4,5,6,7-tetrachloroisoindole-1,3-dione?
The canonical SMILES for 2-[(4-amino-3-methylphenyl)methyl]-4,5,6,7-tetrachloroisoindole-1,3-dione is Cc1cc(CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)ccc1N.
What is the InChIKey of 2-[(4-amino-3-methylphenyl)methyl]-4,5,6,7-tetrachloroisoindole-1,3-dione?
The InChIKey is JZNNGFDREBOOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl4N2O2/c1-6-4-7(2-3-8(6)21)5-22-15(23)9-10(16(22)24)12(18)14(20)13(19)11(9)17/h2-4H,5,21H2,1H3.
What are the key properties of 2-[(4-amino-3-methylphenyl)methyl]-4,5,6,7-tetrachloroisoindole-1,3-dione?
2-[(4-amino-3-methylphenyl)methyl]-4,5,6,7-tetrachloroisoindole-1,3-dione has a molecular weight of 404.08 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3-methylphenyl)methyl]-4,5,6,7-tetrachloroisoindole-1,3-dione is sourced from PubChem (CID 139672848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).