3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide

C20H17N3O6 — CID 17362707

IUPAC3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIInChI=1S/C20H17N3O6/c24-18(21-11-14-6-3-9-29-14)12-4-1-5-13(10-12)22-19(25)15-7-2-8-16(23(27)28)17(15)20(22)26/h1-2,4-5,7-8,10,14H,3,6,9,11H2,(H,21,24)
InChIKeyWSROQLGPXXUZLQ-UHFFFAOYSA-N
MW395.37 g/mol
LogP2.30
Rot. Bonds5

About 3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide

3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 17362707) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is 3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide
PubChem CID17362707
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIInChI=1S/C20H17N3O6/c24-18(21-11-14-6-3-9-29-14)12-4-1-5-13(10-12)22-19(25)15-7-2-8-16(23(27)28)17(15)20(22)26/h1-2,4-5,7-8,10,14H,3,6,9,11H2,(H,21,24)
InChIKeyWSROQLGPXXUZLQ-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
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

3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1365831
1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]isoindole-5-carboxamide
CID 41340050
4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 17362708
2-(4-nitrophenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362684
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 966750
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98121520
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 92847651
3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98124703
3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 124715554
3-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 40735757
3-[(1S,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98164618
1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]isoindole-5-carboxamide
CID 28958348

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide (CID 17362707) is 3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide is O=C(NCC1CCCO1)c1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1.
What is the InChIKey of 3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is WSROQLGPXXUZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6/c24-18(21-11-14-6-3-9-29-14)12-4-1-5-13(10-12)22-19(25)15-7-2-8-16(23(27)28)17(15)20(22)26/h1-2,4-5,7-8,10,14H,3,6,9,11H2,(H,21,24).
What are the key properties of 3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide?
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 395.37 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 17362707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).