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

C15H13N5O6 — CID 108537343

IUPAC2-cyano-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]acetamide
SMILESN#CCC(=O)NCCNC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C15H13N5O6/c16-4-3-12(21)17-5-6-18-13(22)8-19-14(23)10-2-1-9(20(25)26)7-11(10)15(19)24/h1-2,7H,3,5-6,8H2,(H,17,21)(H,18,22)
InChIKeyQRQXMEFSJLXPBV-UHFFFAOYSA-N
MW359.30 g/mol
LogP-0.66
Rot. Bonds7

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

2-cyano-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]acetamide (PubChem CID 108537343) has the molecular formula C15H13N5O6 and a molecular weight of 359.30 g/mol. Its IUPAC name is 2-cyano-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]acetamide
PubChem CID108537343
Molecular FormulaC15H13N5O6
Molecular Weight359.30 g/mol
Exact Mass359.09
IUPAC Name2-cyano-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]acetamide
SMILESN#CCC(=O)NCCNC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C15H13N5O6/c16-4-3-12(21)17-5-6-18-13(22)8-19-14(23)10-2-1-9(20(25)26)7-11(10)15(19)24/h1-2,7H,3,5-6,8H2,(H,17,21)(H,18,22)
InChIKeyQRQXMEFSJLXPBV-UHFFFAOYSA-N
XLogP-0.66
TPSA162.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide
CID 108542705
N-[2-(dimethylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839142
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
N-(2-cyanophenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2706886
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)acetate
CID 3712827
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(2-phenoxyethyl)acetamide
CID 8520446
N-[2-(butylsulfonylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 108574053
2-chloro-6-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide
CID 108542722
N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3H-benzimidazole-5-carboxamide
CID 108542164
N-[2-(3-chloropropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 108574091

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]acetamide?
The IUPAC name of 2-cyano-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]acetamide (CID 108537343) is 2-cyano-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]acetamide.
What is the SMILES notation for 2-cyano-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]acetamide?
The canonical SMILES for 2-cyano-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]acetamide is N#CCC(=O)NCCNC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of 2-cyano-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]acetamide?
The InChIKey is QRQXMEFSJLXPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O6/c16-4-3-12(21)17-5-6-18-13(22)8-19-14(23)10-2-1-9(20(25)26)7-11(10)15(19)24/h1-2,7H,3,5-6,8H2,(H,17,21)(H,18,22).
What are the key properties of 2-cyano-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]acetamide?
2-cyano-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]acetamide has a molecular weight of 359.30 g/mol, XLogP of -0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]acetamide is sourced from PubChem (CID 108537343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).