2-(4-nitrophenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)isoindole-5-carboxamide

C20H17N3O6 — CID 17362684

IUPAC2-(4-nitrophenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)isoindole-5-carboxamide
SMILESO=C(NCC1CCCO1)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C20H17N3O6/c24-18(21-11-15-2-1-9-29-15)12-3-8-16-17(10-12)20(26)22(19(16)25)13-4-6-14(7-5-13)23(27)28/h3-8,10,15H,1-2,9,11H2,(H,21,24)
InChIKeyAFYAVJVYZYQRHC-UHFFFAOYSA-N
MW395.37 g/mol
LogP2.30
Rot. Bonds5

About 2-(4-nitrophenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)isoindole-5-carboxamide

2-(4-nitrophenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)isoindole-5-carboxamide (PubChem CID 17362684) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)isoindole-5-carboxamide
PubChem CID17362684
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name2-(4-nitrophenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)isoindole-5-carboxamide
SMILESO=C(NCC1CCCO1)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C20H17N3O6/c24-18(21-11-15-2-1-9-29-15)12-3-8-16-17(10-12)20(26)22(19(16)25)13-4-6-14(7-5-13)23(27)28/h3-8,10,15H,1-2,9,11H2,(H,21,24)
InChIKeyAFYAVJVYZYQRHC-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

1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]isoindole-5-carboxamide
CID 28958348
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
1,3-dioxo-N-(oxolan-2-ylmethyl)-2-prop-2-enylisoindole-5-carboxamide
CID 18083848
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
2-naphthalen-1-yl-1,3-dioxo-N-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 3760785
2-(2,3-dimethylphenyl)-1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 28924798
2-(3-methylbutyl)-1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 1262348
9,10-dioxo-N-[[(2S)-oxolan-2-yl]methyl]anthracene-2-carboxamide
CID 42559548
N-(cyclobutylmethyl)-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 38656070

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The IUPAC name of 2-(4-nitrophenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)isoindole-5-carboxamide (CID 17362684) is 2-(4-nitrophenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)isoindole-5-carboxamide.
What is the SMILES notation for 2-(4-nitrophenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The canonical SMILES for 2-(4-nitrophenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)isoindole-5-carboxamide is O=C(NCC1CCCO1)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O.
What is the InChIKey of 2-(4-nitrophenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The InChIKey is AFYAVJVYZYQRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6/c24-18(21-11-15-2-1-9-29-15)12-3-8-16-17(10-12)20(26)22(19(16)25)13-4-6-14(7-5-13)23(27)28/h3-8,10,15H,1-2,9,11H2,(H,21,24).
What are the key properties of 2-(4-nitrophenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
2-(4-nitrophenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)isoindole-5-carboxamide 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 2-(4-nitrophenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)isoindole-5-carboxamide is sourced from PubChem (CID 17362684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).