[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate

C18H9Cl3N2O7 — CID 1338612

IUPAC[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H9Cl3N2O7/c19-11-2-1-8(3-14(11)23(28)29)15(24)7-30-16(25)6-22-17(26)9-4-12(20)13(21)5-10(9)18(22)27/h1-5H,6-7H2
InChIKeyNBJYKQVNRWNDFJ-UHFFFAOYSA-N
MW471.64 g/mol
LogP3.58
Rot. Bonds6

About [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate

[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 1338612) has the molecular formula C18H9Cl3N2O7 and a molecular weight of 471.64 g/mol. Its IUPAC name is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID1338612
Molecular FormulaC18H9Cl3N2O7
Molecular Weight471.64 g/mol
Exact Mass469.95
IUPAC Name[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H9Cl3N2O7/c19-11-2-1-8(3-14(11)23(28)29)15(24)7-30-16(25)6-22-17(26)9-4-12(20)13(21)5-10(9)18(22)27/h1-5H,6-7H2
InChIKeyNBJYKQVNRWNDFJ-UHFFFAOYSA-N
XLogP3.58
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7183616
phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3996140
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3950849
[2-(2-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 1295643
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 1338007
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 1338609
[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2714915
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471099
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7209641
[2-(dimethylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 8630702
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 1332742
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471123

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate (CID 1338612) is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate is O=C(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is NBJYKQVNRWNDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl3N2O7/c19-11-2-1-8(3-14(11)23(28)29)15(24)7-30-16(25)6-22-17(26)9-4-12(20)13(21)5-10(9)18(22)27/h1-5H,6-7H2.
What are the key properties of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 471.64 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 1338612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).