4,6,7-trichloro-1,3-dioxoisoindole-5-carbonyl chloride

C9HCl4NO3 — CID 139810190

IUPAC4,6,7-trichloro-1,3-dioxoisoindole-5-carbonyl chloride
SMILESO=C(Cl)c1c(Cl)c(Cl)c2c(c1Cl)C(=O)NC2=O
InChIInChI=1S/C9HCl4NO3/c10-4-1-2(9(17)14-8(1)16)5(11)6(12)3(4)7(13)15/h(H,14,16,17)
InChIKeyAMCVMRYBCAFMHW-UHFFFAOYSA-N
MW312.92 g/mol
LogP2.91
Rot. Bonds1

About 4,6,7-trichloro-1,3-dioxoisoindole-5-carbonyl chloride

4,6,7-trichloro-1,3-dioxoisoindole-5-carbonyl chloride (PubChem CID 139810190) has the molecular formula C9HCl4NO3 and a molecular weight of 312.92 g/mol. Its IUPAC name is 4,6,7-trichloro-1,3-dioxoisoindole-5-carbonyl chloride.

Molecular Properties

Compound Name4,6,7-trichloro-1,3-dioxoisoindole-5-carbonyl chloride
PubChem CID139810190
Molecular FormulaC9HCl4NO3
Molecular Weight312.92 g/mol
Exact Mass310.87
IUPAC Name4,6,7-trichloro-1,3-dioxoisoindole-5-carbonyl chloride
SMILESO=C(Cl)c1c(Cl)c(Cl)c2c(c1Cl)C(=O)NC2=O
InChIInChI=1S/C9HCl4NO3/c10-4-1-2(9(17)14-8(1)16)5(11)6(12)3(4)7(13)15/h(H,14,16,17)
InChIKeyAMCVMRYBCAFMHW-UHFFFAOYSA-N
XLogP2.91
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.92
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

benzene-1,4-diol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride
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2,3,4,5-tetrachloro-6-hydroxybenzoyl chloride
CID 162720087
4,5,6,7-tetraacetylisoindole-1,3-dione
CID 67644186
4-chloro-5-hydroxybenzo[e]isoindole-1,3-dione
CID 69410118
4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride;2,3,6-trichloro-4-[2-(2,3,5-trichloro-4-hydroxyphenyl)propan-2-yl]phenol
CID 19354144
3-chloro-5-chlorosulfonylcarbonylbenzoyl chloride
CID 87352357
2,4,6-trichlorobenzene-1,3-dicarbonyl chloride
CID 101290942
2,3,4,5,6-pentachlorobenzenecarbothioic S-acid
CID 3047754
2,4,6-trichlorobenzoic acid;2,4,6-trichlorobenzoyl chloride
CID 161186868
4-chloro-2,6-dimethoxybenzoyl chloride
CID 21317234
3-bromo-2,6-dichlorobenzoyl chloride
CID 171032868
2,6-dichloro-3,5-dimethoxybenzoyl chloride
CID 156633344

Frequently Asked Questions

What is the IUPAC name of 4,6,7-trichloro-1,3-dioxoisoindole-5-carbonyl chloride?
The IUPAC name of 4,6,7-trichloro-1,3-dioxoisoindole-5-carbonyl chloride (CID 139810190) is 4,6,7-trichloro-1,3-dioxoisoindole-5-carbonyl chloride.
What is the SMILES notation for 4,6,7-trichloro-1,3-dioxoisoindole-5-carbonyl chloride?
The canonical SMILES for 4,6,7-trichloro-1,3-dioxoisoindole-5-carbonyl chloride is O=C(Cl)c1c(Cl)c(Cl)c2c(c1Cl)C(=O)NC2=O.
What is the InChIKey of 4,6,7-trichloro-1,3-dioxoisoindole-5-carbonyl chloride?
The InChIKey is AMCVMRYBCAFMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9HCl4NO3/c10-4-1-2(9(17)14-8(1)16)5(11)6(12)3(4)7(13)15/h(H,14,16,17).
What are the key properties of 4,6,7-trichloro-1,3-dioxoisoindole-5-carbonyl chloride?
4,6,7-trichloro-1,3-dioxoisoindole-5-carbonyl chloride has a molecular weight of 312.92 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7-trichloro-1,3-dioxoisoindole-5-carbonyl chloride is sourced from PubChem (CID 139810190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).