N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-nitrobenzamide

C20H17N3O6 — CID 17362198

IUPACN-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-nitrobenzamide
SMILESO=C(Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O6/c24-18(15-5-1-2-6-17(15)23(27)28)21-12-7-8-14-16(10-12)20(26)22(19(14)25)11-13-4-3-9-29-13/h1-2,5-8,10,13H,3-4,9,11H2,(H,21,24)
InChIKeyJZZSHAJQRJQCHP-UHFFFAOYSA-N
MW395.37 g/mol
LogP2.62
Rot. Bonds5

About N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-nitrobenzamide

N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-nitrobenzamide (PubChem CID 17362198) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-nitrobenzamide
PubChem CID17362198
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC NameN-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-nitrobenzamide
SMILESO=C(Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O6/c24-18(15-5-1-2-6-17(15)23(27)28)21-12-7-8-14-16(10-12)20(26)22(19(14)25)11-13-4-3-9-29-13/h1-2,5-8,10,13H,3-4,9,11H2,(H,21,24)
InChIKeyJZZSHAJQRJQCHP-UHFFFAOYSA-N
XLogP2.62
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
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-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-5-nitrobenzamide
CID 17362239
3-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]carbamoyl]-2-methylbenzoate
CID 9325606
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362324
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]furan-2-carboxamide
CID 2976308
N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-2-nitrobenzamide
CID 135357517
2-(2,4-dinitrophenoxy)-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide
CID 17359039
(2R)-N-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-5-yl]oxolane-2-carboxamide
CID 9324664
N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-iodobenzamide
CID 17362402
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 17362321
N-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-5-yl]-4-(propanoylamino)benzamide
CID 2221820
5-bromo-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]furan-2-carboxamide
CID 17296711
N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-methoxybenzamide
CID 17362416

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-nitrobenzamide?
The IUPAC name of N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-nitrobenzamide (CID 17362198) is N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-nitrobenzamide.
What is the SMILES notation for N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-nitrobenzamide?
The canonical SMILES for N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-nitrobenzamide is O=C(Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-nitrobenzamide?
The InChIKey is JZZSHAJQRJQCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6/c24-18(15-5-1-2-6-17(15)23(27)28)21-12-7-8-14-16(10-12)20(26)22(19(14)25)11-13-4-3-9-29-13/h1-2,5-8,10,13H,3-4,9,11H2,(H,21,24).
What are the key properties of N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-nitrobenzamide?
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-nitrobenzamide has a molecular weight of 395.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-nitrobenzamide is sourced from PubChem (CID 17362198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).