(2-chloro-6-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate

C17H10ClFN2O6 — CID 7796972

IUPAC(2-chloro-6-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)OCc1c(F)cccc1Cl
InChIInChI=1S/C17H10ClFN2O6/c18-13-2-1-3-14(19)12(13)8-27-15(22)7-20-16(23)10-5-4-9(21(25)26)6-11(10)17(20)24/h1-6H,7-8H2
InChIKeyLHFXQABUIQBTKK-UHFFFAOYSA-N
MW392.73 g/mol
LogP2.73
Rot. Bonds5

About (2-chloro-6-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate

(2-chloro-6-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 7796972) has the molecular formula C17H10ClFN2O6 and a molecular weight of 392.73 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID7796972
Molecular FormulaC17H10ClFN2O6
Molecular Weight392.73 g/mol
Exact Mass392.02
IUPAC Name(2-chloro-6-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)OCc1c(F)cccc1Cl
InChIInChI=1S/C17H10ClFN2O6/c18-13-2-1-3-14(19)12(13)8-27-15(22)7-20-16(23)10-5-4-9(21(25)26)6-11(10)17(20)24/h1-6H,7-8H2
InChIKeyLHFXQABUIQBTKK-UHFFFAOYSA-N
XLogP2.73
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.73
LogP ≤ 52.73
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-6-fluorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 954150
2-chloro-6-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide
CID 108542722
(3-fluoro-4-methoxyphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796933
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
(2-chloro-6-fluorophenyl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46792377
(2-chloro-6-fluorophenyl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906828
(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 800656
2-(4-methylphenoxy)ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796898
N-(5-chloro-2-fluorophenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 8820768
2-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide
CID 108538248
(2-chloro-6-fluorophenyl)methyl 5-chloro-2-nitrobenzoate
CID 2602590
N-benzhydryl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 1342103

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 7796972) is (2-chloro-6-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate is O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)OCc1c(F)cccc1Cl.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is LHFXQABUIQBTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN2O6/c18-13-2-1-3-14(19)12(13)8-27-15(22)7-20-16(23)10-5-4-9(21(25)26)6-11(10)17(20)24/h1-6H,7-8H2.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
(2-chloro-6-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 392.73 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 7796972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).