2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

C22H21N3O5 — CID 8938508

IUPAC2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
SMILESC[C@H](NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C22H21N3O5/c1-13(15-7-6-14-4-2-3-5-16(14)10-15)23-20(26)12-24-21(27)18-9-8-17(25(29)30)11-19(18)22(24)28/h6-11,13H,2-5,12H2,1H3,(H,23,26)/t13-/m0/s1
InChIKeyXKUFKRJRTIZHEL-ZDUSSCGKSA-N
MW407.43 g/mol
LogP2.95
Rot. Bonds5

About 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (PubChem CID 8938508) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
PubChem CID8938508
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
SMILESC[C@H](NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C22H21N3O5/c1-13(15-7-6-14-4-2-3-5-16(14)10-15)23-20(26)12-24-21(27)18-9-8-17(25(29)30)11-19(18)22(24)28/h6-11,13H,2-5,12H2,1H3,(H,23,26)/t13-/m0/s1
InChIKeyXKUFKRJRTIZHEL-ZDUSSCGKSA-N
XLogP2.95
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.95
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

2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(2R)-pentan-2-yl]acetamide
CID 2706855
N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 108737178
3-nitro-N-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]benzamide
CID 9395601
3-(1,3-dioxoisoindol-2-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 2939362
N-benzhydryl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 1342103
2-(N-methylsulfonyl-3-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133188208
N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide
CID 108542705
2-(2-formyl-4-nitrophenoxy)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8951884
7-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]heptanamide
CID 40786470
2-(5-amino-4-nitropyrazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 119036072
2-chloro-4-nitro-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 8820241
N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 46824366

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The IUPAC name of 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (CID 8938508) is 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The canonical SMILES for 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is C[C@H](NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1ccc2c(c1)CCCC2.
What is the InChIKey of 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The InChIKey is XKUFKRJRTIZHEL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-13(15-7-6-14-4-2-3-5-16(14)10-15)23-20(26)12-24-21(27)18-9-8-17(25(29)30)11-19(18)22(24)28/h6-11,13H,2-5,12H2,1H3,(H,23,26)/t13-/m0/s1.
What are the key properties of 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide has a molecular weight of 407.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is sourced from PubChem (CID 8938508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).