3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C20H17N3O6 — CID 1365831

IUPAC3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1CCCO1)c1cccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1
InChIInChI=1S/C20H17N3O6/c24-18(21-11-15-5-2-8-29-15)12-3-1-4-13(9-12)22-19(25)16-7-6-14(23(27)28)10-17(16)20(22)26/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H,21,24)/t15-/m1/s1
InChIKeyVBPRFQUODYVUHX-OAHLLOKOSA-N
MW395.37 g/mol
LogP2.30
Rot. Bonds5

About 3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide

3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 1365831) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is 3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID1365831
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1CCCO1)c1cccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1
InChIInChI=1S/C20H17N3O6/c24-18(21-11-15-5-2-8-29-15)12-3-1-4-13(9-12)22-19(25)16-7-6-14(23(27)28)10-17(16)20(22)26/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H,21,24)/t15-/m1/s1
InChIKeyVBPRFQUODYVUHX-OAHLLOKOSA-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

1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]isoindole-5-carboxamide
CID 41340050
2-(4-nitrophenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362684
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 17362707
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 966750
1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]isoindole-5-carboxamide
CID 28958348
N-(furan-2-ylmethyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide
CID 17296222
4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 17362708
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,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,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
2-naphthalen-1-yl-1,3-dioxo-N-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 3760785

Frequently Asked Questions

What is the IUPAC name of 3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 1365831) is 3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide is O=C(NC[C@H]1CCCO1)c1cccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1.
What is the InChIKey of 3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is VBPRFQUODYVUHX-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H17N3O6/c24-18(21-11-15-5-2-8-29-15)12-3-1-4-13(9-12)22-19(25)16-7-6-14(23(27)28)10-17(16)20(22)26/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H,21,24)/t15-/m1/s1.
What are the key properties of 3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]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-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 1365831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).