N-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

C17H21N3O5 — CID 8882023

IUPACN-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCC(C)CC[C@@H](C)NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C17H21N3O5/c1-10(2)7-8-11(3)18-14(21)9-19-16(22)12-5-4-6-13(20(24)25)15(12)17(19)23/h4-6,10-11H,7-9H2,1-3H3,(H,18,21)/t11-/m1/s1
InChIKeyQNSLASXEOYMRNG-LLVKDONJSA-N
MW347.37 g/mol
LogP2.13
Rot. Bonds7

About N-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 8882023) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is N-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID8882023
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC NameN-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCC(C)CC[C@@H](C)NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C17H21N3O5/c1-10(2)7-8-11(3)18-14(21)9-19-16(22)12-5-4-6-13(20(24)25)15(12)17(19)23/h4-6,10-11H,7-9H2,1-3H3,(H,18,21)/t11-/m1/s1
InChIKeyQNSLASXEOYMRNG-LLVKDONJSA-N
XLogP2.13
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.13
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'}

Analyze N-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 46823895
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
N-carbamoyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704913
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587912
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 24567329
N-[2-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839141
2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetamide
CID 55504954
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)acetamide
CID 845890
N-(4-acetylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705004
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
N-[2-(4-methoxyphenoxy)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 27173719

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 8882023) is N-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is CC(C)CC[C@@H](C)NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of N-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is QNSLASXEOYMRNG-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-10(2)7-8-11(3)18-14(21)9-19-16(22)12-5-4-6-13(20(24)25)15(12)17(19)23/h4-6,10-11H,7-9H2,1-3H3,(H,18,21)/t11-/m1/s1.
What are the key properties of N-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 347.37 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 8882023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).