2-(1,3-dioxoisoindol-2-yl)ethyl 2-chloro-5-nitrobenzoate

C17H11ClN2O6 — CID 2631302

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 2-chloro-5-nitrobenzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H11ClN2O6/c18-14-6-5-10(20(24)25)9-13(14)17(23)26-8-7-19-15(21)11-3-1-2-4-12(11)16(19)22/h1-6,9H,7-8H2
InChIKeyZZAKUHUOYLUBAU-UHFFFAOYSA-N
MW374.74 g/mol
LogP2.70
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)ethyl 2-chloro-5-nitrobenzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 2-chloro-5-nitrobenzoate (PubChem CID 2631302) has the molecular formula C17H11ClN2O6 and a molecular weight of 374.74 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-chloro-5-nitrobenzoate
PubChem CID2631302
Molecular FormulaC17H11ClN2O6
Molecular Weight374.74 g/mol
Exact Mass374.03
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-chloro-5-nitrobenzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H11ClN2O6/c18-14-6-5-10(20(24)25)9-13(14)17(23)26-8-7-19-15(21)11-3-1-2-4-12(11)16(19)22/h1-6,9H,7-8H2
InChIKeyZZAKUHUOYLUBAU-UHFFFAOYSA-N
XLogP2.70
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.74
LogP ≤ 52.70
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-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate
CID 2568002
3-(1,3-dioxoisoindol-2-yl)propyl 2-amino-5-nitropyridine-3-carboxylate
CID 75401363
3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate
CID 31981429
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-3-nitrobenzoate
CID 2564560
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate
CID 2604663
1-(2-chloro-5-nitrophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889411
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrophenyl)carbamothioate
CID 42603862
2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate
CID 2504001
2-[5-(2-hydroxy-4-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 154108109
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(4-nitrobenzoyl)carbamothioate
CID 42632407
2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate
CID 2544102
2-[(2-chloro-4-nitrophenoxy)methyl]isoindole-1,3-dione
CID 4676161

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-chloro-5-nitrobenzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-chloro-5-nitrobenzoate (CID 2631302) is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-chloro-5-nitrobenzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-chloro-5-nitrobenzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-chloro-5-nitrobenzoate is O=C(OCCN1C(=O)c2ccccc2C1=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-chloro-5-nitrobenzoate?
The InChIKey is ZZAKUHUOYLUBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O6/c18-14-6-5-10(20(24)25)9-13(14)17(23)26-8-7-19-15(21)11-3-1-2-4-12(11)16(19)22/h1-6,9H,7-8H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-chloro-5-nitrobenzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 2-chloro-5-nitrobenzoate has a molecular weight of 374.74 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 2631302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).