N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide

C15H16N4O6 — CID 108542705

IUPACN-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide
SMILESCCC(=O)NCCNC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C15H16N4O6/c1-2-12(20)16-5-6-17-13(21)8-18-14(22)10-4-3-9(19(24)25)7-11(10)15(18)23/h3-4,7H,2,5-6,8H2,1H3,(H,16,20)(H,17,21)
InChIKeyDZYWPBVVWPUPFN-UHFFFAOYSA-N
MW348.32 g/mol
LogP-0.17
Rot. Bonds7

About N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide

N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide (PubChem CID 108542705) has the molecular formula C15H16N4O6 and a molecular weight of 348.32 g/mol. Its IUPAC name is N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide.

Molecular Properties

Compound NameN-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide
PubChem CID108542705
Molecular FormulaC15H16N4O6
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC NameN-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide
SMILESCCC(=O)NCCNC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C15H16N4O6/c1-2-12(20)16-5-6-17-13(21)8-18-14(22)10-4-3-9(19(24)25)7-11(10)15(18)23/h3-4,7H,2,5-6,8H2,1H3,(H,16,20)(H,17,21)
InChIKeyDZYWPBVVWPUPFN-UHFFFAOYSA-N
XLogP-0.17
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(butylsulfonylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 108574053
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
butyl N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]carbamate
CID 108574073
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(2R)-pentan-2-yl]acetamide
CID 2706855
4-(dimethylamino)-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide
CID 108542718
2-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide
CID 108538248
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
N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 108574055
2-chloro-6-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide
CID 108542722
N-benzhydryl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 1342103

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide?
The IUPAC name of N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide (CID 108542705) is N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide.
What is the SMILES notation for N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide?
The canonical SMILES for N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide is CCC(=O)NCCNC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide?
The InChIKey is DZYWPBVVWPUPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O6/c1-2-12(20)16-5-6-17-13(21)8-18-14(22)10-4-3-9(19(24)25)7-11(10)15(18)23/h3-4,7H,2,5-6,8H2,1H3,(H,16,20)(H,17,21).
What are the key properties of N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide?
N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide has a molecular weight of 348.32 g/mol, XLogP of -0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide is sourced from PubChem (CID 108542705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).