N-benzhydryl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

C23H17N3O5 — CID 1342103

IUPACN-benzhydryl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H17N3O5/c27-20(24-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16)14-25-22(28)18-12-11-17(26(30)31)13-19(18)23(25)29/h1-13,21H,14H2,(H,24,27)
InChIKeyCSQVPOBJVGHQMG-UHFFFAOYSA-N
MW415.41 g/mol
LogP3.10
Rot. Bonds6

About N-benzhydryl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-benzhydryl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 1342103) has the molecular formula C23H17N3O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is N-benzhydryl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-benzhydryl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID1342103
Molecular FormulaC23H17N3O5
Molecular Weight415.41 g/mol
Exact Mass415.12
IUPAC NameN-benzhydryl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H17N3O5/c27-20(24-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16)14-25-22(28)18-12-11-17(26(30)31)13-19(18)23(25)29/h1-13,21H,14H2,(H,24,27)
InChIKeyCSQVPOBJVGHQMG-UHFFFAOYSA-N
XLogP3.10
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
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-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 46824366
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(2R)-pentan-2-yl]acetamide
CID 2706855
N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide
CID 108542705
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(2-phenoxyethyl)acetamide
CID 8520446
2-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide
CID 1312829
N-(2-cyanophenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2706886
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8938508
N-(1,3-dioxo-2-phenylisoindol-4-yl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2937315
2-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide
CID 108538248
N-[2-(dimethylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839142
2-cyano-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]acetamide
CID 108537343

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-benzhydryl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 1342103) is N-benzhydryl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-benzhydryl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-benzhydryl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is CSQVPOBJVGHQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O5/c27-20(24-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16)14-25-22(28)18-12-11-17(26(30)31)13-19(18)23(25)29/h1-13,21H,14H2,(H,24,27).
What are the key properties of N-benzhydryl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-benzhydryl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 415.41 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 1342103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).