2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-3-nitrobenzoate

C18H14N2O6 — CID 2564560

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCCN2C(=O)c3ccccc3C2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H14N2O6/c1-11-12(7-4-8-15(11)20(24)25)18(23)26-10-9-19-16(21)13-5-2-3-6-14(13)17(19)22/h2-8H,9-10H2,1H3
InChIKeyWNLUCNDMOXFYGK-UHFFFAOYSA-N
MW354.32 g/mol
LogP2.36
Rot. Bonds5

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

2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-3-nitrobenzoate (PubChem CID 2564560) has the molecular formula C18H14N2O6 and a molecular weight of 354.32 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-3-nitrobenzoate
PubChem CID2564560
Molecular FormulaC18H14N2O6
Molecular Weight354.32 g/mol
Exact Mass354.09
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCCN2C(=O)c3ccccc3C2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H14N2O6/c1-11-12(7-4-8-15(11)20(24)25)18(23)26-10-9-19-16(21)13-5-2-3-6-14(13)17(19)22/h2-8H,9-10H2,1H3
InChIKeyWNLUCNDMOXFYGK-UHFFFAOYSA-N
XLogP2.36
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.36
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 2-methylbenzoate
CID 2604663
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
2-(1,3-dioxoisoindol-2-yl)ethyl 2-chloro-5-nitrobenzoate
CID 2631302
2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate
CID 7235473
2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate
CID 2568002
prop-2-enyl 2-methyl-3-nitrobenzoate
CID 54493532
2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate
CID 2544102
2-(3-methylphenoxy)ethyl 2-methyl-3-nitrobenzoate
CID 2564217
2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenoxybenzoate
CID 5145140
(2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate
CID 1263208
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methoxy-4-methylsulfanylbenzoate
CID 2681863
(2,3,4,5,6-pentafluorophenyl)methyl 2-methyl-3-nitrobenzoate
CID 8710084

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-3-nitrobenzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-3-nitrobenzoate (CID 2564560) is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-3-nitrobenzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-3-nitrobenzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-3-nitrobenzoate is Cc1c(C(=O)OCCN2C(=O)c3ccccc3C2=O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-3-nitrobenzoate?
The InChIKey is WNLUCNDMOXFYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O6/c1-11-12(7-4-8-15(11)20(24)25)18(23)26-10-9-19-16(21)13-5-2-3-6-14(13)17(19)22/h2-8H,9-10H2,1H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-3-nitrobenzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-3-nitrobenzoate has a molecular weight of 354.32 g/mol, XLogP of 2.36, 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-methyl-3-nitrobenzoate is sourced from PubChem (CID 2564560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).