(2,3-dichlorophenyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

C16H8Cl2N2O6 — CID 2707349

IUPAC(2,3-dichlorophenyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Oc1cccc(Cl)c1Cl
InChIInChI=1S/C16H8Cl2N2O6/c17-9-4-2-6-11(14(9)18)26-12(21)7-19-15(22)8-3-1-5-10(20(24)25)13(8)16(19)23/h1-6H,7H2
InChIKeyLVZGPTWOWQNHFK-UHFFFAOYSA-N
MW395.15 g/mol
LogP3.10
Rot. Bonds4

About (2,3-dichlorophenyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

(2,3-dichlorophenyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 2707349) has the molecular formula C16H8Cl2N2O6 and a molecular weight of 395.15 g/mol. Its IUPAC name is (2,3-dichlorophenyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name(2,3-dichlorophenyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID2707349
Molecular FormulaC16H8Cl2N2O6
Molecular Weight395.15 g/mol
Exact Mass393.98
IUPAC Name(2,3-dichlorophenyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Oc1cccc(Cl)c1Cl
InChIInChI=1S/C16H8Cl2N2O6/c17-9-4-2-6-11(14(9)18)26-12(21)7-19-15(22)8-3-1-5-10(20(24)25)13(8)16(19)23/h1-6H,7H2
InChIKeyLVZGPTWOWQNHFK-UHFFFAOYSA-N
XLogP3.10
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.15
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 1295643
(2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3364933
methyl 2-[4-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]acetate
CID 4858491
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587805
phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3996140
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 20998443
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 1182361
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
(3-nitrophenyl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 5033322
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2488540

Frequently Asked Questions

What is the IUPAC name of (2,3-dichlorophenyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of (2,3-dichlorophenyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 2707349) is (2,3-dichlorophenyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for (2,3-dichlorophenyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for (2,3-dichlorophenyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Oc1cccc(Cl)c1Cl.
What is the InChIKey of (2,3-dichlorophenyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is LVZGPTWOWQNHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2N2O6/c17-9-4-2-6-11(14(9)18)26-12(21)7-19-15(22)8-3-1-5-10(20(24)25)13(8)16(19)23/h1-6H,7H2.
What are the key properties of (2,3-dichlorophenyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
(2,3-dichlorophenyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 395.15 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 2707349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).