N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)acetamide

C23H17N3O5 — CID 1177159

IUPACN-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)acetamide
SMILESO=C1c2ccccc2C(=O)N1CC(=O)N(Cc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H17N3O5/c27-21(15-25-22(28)19-11-4-5-12-20(19)23(25)29)24(14-16-7-2-1-3-8-16)17-9-6-10-18(13-17)26(30)31/h1-13H,14-15H2
InChIKeyVPELPMAMFFLDPW-UHFFFAOYSA-N
MW415.41 g/mol
LogP3.42
Rot. Bonds6

About N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)acetamide

N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)acetamide (PubChem CID 1177159) has the molecular formula C23H17N3O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)acetamide
PubChem CID1177159
Molecular FormulaC23H17N3O5
Molecular Weight415.41 g/mol
Exact Mass415.12
IUPAC NameN-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)acetamide
SMILESO=C1c2ccccc2C(=O)N1CC(=O)N(Cc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H17N3O5/c27-21(15-25-22(28)19-11-4-5-12-20(19)23(25)29)24(14-16-7-2-1-3-8-16)17-9-6-10-18(13-17)26(30)31/h1-13H,14-15H2
InChIKeyVPELPMAMFFLDPW-UHFFFAOYSA-N
XLogP3.42
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-benzyl-4-methyl-N-(3-nitrophenyl)benzamide
CID 19165535
[2-(N-benzylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 55467802
N-benzyl-2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)-N-phenylacetamide
CID 71856381
N-benzyl-2-(4-nitropyrazol-1-yl)-N-phenylacetamide
CID 2982830
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-phenylacetamide
CID 884073
N-benzyl-2-(5-methyl-2-propan-2-ylphenoxy)-N-(3-nitrophenyl)acetamide
CID 19165497
(Z)-N-benzyl-3-(3-nitrophenyl)-N-phenylprop-2-enamide
CID 92896876
N-(2-hydroxyphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 108732474
3-hydroxy-2-[(3-nitrophenyl)methyl]-3H-isoindol-1-one
CID 141210999
3-[(1,3-dioxoisoindol-2-yl)methyl]-N'-(3-nitrobenzoyl)benzohydrazide
CID 55334448
2-benzyl-5-(3-nitrobenzoyl)isoindole-1,3-dione
CID 17362764

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)acetamide?
The IUPAC name of N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)acetamide (CID 1177159) is N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)acetamide?
The canonical SMILES for N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)acetamide is O=C1c2ccccc2C(=O)N1CC(=O)N(Cc1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)acetamide?
The InChIKey is VPELPMAMFFLDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O5/c27-21(15-25-22(28)19-11-4-5-12-20(19)23(25)29)24(14-16-7-2-1-3-8-16)17-9-6-10-18(13-17)26(30)31/h1-13H,14-15H2.
What are the key properties of N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)acetamide?
N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)acetamide has a molecular weight of 415.41 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 1177159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).