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

C15H8N2O6 — CID 1377155

IUPAC(1,3-dioxoisoindol-2-yl) 2-nitrobenzoate
SMILESO=C(ON1C(=O)c2ccccc2C1=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H8N2O6/c18-13-9-5-1-2-6-10(9)14(19)16(13)23-15(20)11-7-3-4-8-12(11)17(21)22/h1-8H
InChIKeyAJVSEXOFAQOZTK-UHFFFAOYSA-N
MW312.24 g/mol
LogP1.96
Rot. Bonds3

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

(1,3-dioxoisoindol-2-yl) 2-nitrobenzoate (PubChem CID 1377155) has the molecular formula C15H8N2O6 and a molecular weight of 312.24 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 2-nitrobenzoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 2-nitrobenzoate
PubChem CID1377155
Molecular FormulaC15H8N2O6
Molecular Weight312.24 g/mol
Exact Mass312.04
IUPAC Name(1,3-dioxoisoindol-2-yl) 2-nitrobenzoate
SMILESO=C(ON1C(=O)c2ccccc2C1=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H8N2O6/c18-13-9-5-1-2-6-10(9)14(19)16(13)23-15(20)11-7-3-4-8-12(11)17(21)22/h1-8H
InChIKeyAJVSEXOFAQOZTK-UHFFFAOYSA-N
XLogP1.96
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 51.96
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-nitrobenzoyl) 2-nitrobenzoate
CID 548654
(1,3-dioxoisoindol-2-yl) 2-bromobenzoate
CID 132508616
bis(1,3-dioxoisoindol-2-yl) oxalate
CID 13423760
bis(1,3-dioxoisoindol-2-yl) carbonate
CID 12876455
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
cyano 2-nitrobenzoate
CID 154624336
1-(2-nitrobenzoyl)indole-2,3-dione
CID 10017434
benzene;2-nitrobenzoic acid
CID 19891435
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-3-nitrobenzoate
CID 2564560
diphenylbismuthanyl 2-nitrobenzoate
CID 138974203
(2-nitrophenyl)-oxomethanesulfonic acid
CID 150696280

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 2-nitrobenzoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 2-nitrobenzoate (CID 1377155) is (1,3-dioxoisoindol-2-yl) 2-nitrobenzoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 2-nitrobenzoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 2-nitrobenzoate is O=C(ON1C(=O)c2ccccc2C1=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 2-nitrobenzoate?
The InChIKey is AJVSEXOFAQOZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N2O6/c18-13-9-5-1-2-6-10(9)14(19)16(13)23-15(20)11-7-3-4-8-12(11)17(21)22/h1-8H.
What are the key properties of (1,3-dioxoisoindol-2-yl) 2-nitrobenzoate?
(1,3-dioxoisoindol-2-yl) 2-nitrobenzoate has a molecular weight of 312.24 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 2-nitrobenzoate is sourced from PubChem (CID 1377155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).