3-(4-amino-3-methoxyphenyl)imino-4,5,6,7-tetrachloroisoindol-1-one

C15H9Cl4N3O2 — CID 135703162

IUPAC3-(4-amino-3-methoxyphenyl)imino-4,5,6,7-tetrachloroisoindol-1-one
SMILESCOc1cc(/N=C2\NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)ccc1N
InChIInChI=1S/C15H9Cl4N3O2/c1-24-7-4-5(2-3-6(7)20)21-14-8-9(15(23)22-14)11(17)13(19)12(18)10(8)16/h2-4H,20H2,1H3,(H,21,22,23)
InChIKeyDRBUZLRBBWYRQX-UHFFFAOYSA-N
MW405.07 g/mol
LogP4.71
Rot. Bonds2

About 3-(4-amino-3-methoxyphenyl)imino-4,5,6,7-tetrachloroisoindol-1-one

3-(4-amino-3-methoxyphenyl)imino-4,5,6,7-tetrachloroisoindol-1-one (PubChem CID 135703162) has the molecular formula C15H9Cl4N3O2 and a molecular weight of 405.07 g/mol. Its IUPAC name is 3-(4-amino-3-methoxyphenyl)imino-4,5,6,7-tetrachloroisoindol-1-one.

Molecular Properties

Compound Name3-(4-amino-3-methoxyphenyl)imino-4,5,6,7-tetrachloroisoindol-1-one
PubChem CID135703162
Molecular FormulaC15H9Cl4N3O2
Molecular Weight405.07 g/mol
Exact Mass402.94
IUPAC Name3-(4-amino-3-methoxyphenyl)imino-4,5,6,7-tetrachloroisoindol-1-one
SMILESCOc1cc(/N=C2\NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)ccc1N
InChIInChI=1S/C15H9Cl4N3O2/c1-24-7-4-5(2-3-6(7)20)21-14-8-9(15(23)22-14)11(17)13(19)12(18)10(8)16/h2-4H,20H2,1H3,(H,21,22,23)
InChIKeyDRBUZLRBBWYRQX-UHFFFAOYSA-N
XLogP4.71
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.07
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyaniline
CID 156576071
4,5,6,7-tetrachloro-3-[4-[(2-hydroxy-3-methyl-11H-benzo[a]carbazol-1-yl)diazenyl]phenyl]iminoisoindol-1-one
CID 136600891
4-(4-chlorophenyl)sulfonyl-2-methoxyaniline
CID 164687562
5,7-dichloro-3-(3,4,5-trimethoxyphenyl)imino-1H-indol-2-one
CID 135537853
3-chloro-4-methoxybenzene-1,2-diamine
CID 122129593
4-[(4-chlorophenyl)diazenyl]-5-ethyl-2-methoxyaniline
CID 23339963
N-acetyl-N-[4-[(4-amino-3-methoxyphenyl)diazenyl]-2,6-dimethylphenyl]acetamide
CID 88816585
4-[(5-chloro-3-pyridinyl)oxy]-2-methoxyaniline
CID 64602118
2-methoxy-4-phosphorosoaniline
CID 148857801
5-chloro-3-methoxy-2-methylaniline
CID 97179579
3-amino-2-chloro-6-methoxyphenol
CID 45120120
4-chloro-7-methoxyisoindole-1,3-dione
CID 86201786

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-methoxyphenyl)imino-4,5,6,7-tetrachloroisoindol-1-one?
The IUPAC name of 3-(4-amino-3-methoxyphenyl)imino-4,5,6,7-tetrachloroisoindol-1-one (CID 135703162) is 3-(4-amino-3-methoxyphenyl)imino-4,5,6,7-tetrachloroisoindol-1-one.
What is the SMILES notation for 3-(4-amino-3-methoxyphenyl)imino-4,5,6,7-tetrachloroisoindol-1-one?
The canonical SMILES for 3-(4-amino-3-methoxyphenyl)imino-4,5,6,7-tetrachloroisoindol-1-one is COc1cc(/N=C2\NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)ccc1N.
What is the InChIKey of 3-(4-amino-3-methoxyphenyl)imino-4,5,6,7-tetrachloroisoindol-1-one?
The InChIKey is DRBUZLRBBWYRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl4N3O2/c1-24-7-4-5(2-3-6(7)20)21-14-8-9(15(23)22-14)11(17)13(19)12(18)10(8)16/h2-4H,20H2,1H3,(H,21,22,23).
What are the key properties of 3-(4-amino-3-methoxyphenyl)imino-4,5,6,7-tetrachloroisoindol-1-one?
3-(4-amino-3-methoxyphenyl)imino-4,5,6,7-tetrachloroisoindol-1-one has a molecular weight of 405.07 g/mol, XLogP of 4.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-methoxyphenyl)imino-4,5,6,7-tetrachloroisoindol-1-one is sourced from PubChem (CID 135703162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).