2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]acetamide

C25H17N5O7 — CID 55750725

IUPAC2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]acetamide
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1
InChIInChI=1S/C25H17N5O7/c31-20(13-29-24(34)16-4-3-7-19(30(36)37)22(16)25(29)35)26-15-10-8-14(9-11-15)23(33)28-12-21(32)27-17-5-1-2-6-18(17)28/h1-11H,12-13H2,(H,26,31)(H,27,32)
InChIKeyJMPDWNUZRVBDQY-UHFFFAOYSA-N
MW499.44 g/mol
LogP2.43
Rot. Bonds5

About 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]acetamide

2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]acetamide (PubChem CID 55750725) has the molecular formula C25H17N5O7 and a molecular weight of 499.44 g/mol. Its IUPAC name is 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]acetamide
PubChem CID55750725
Molecular FormulaC25H17N5O7
Molecular Weight499.44 g/mol
Exact Mass499.11
IUPAC Name2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]acetamide
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1
InChIInChI=1S/C25H17N5O7/c31-20(13-29-24(34)16-4-3-7-19(30(36)37)22(16)25(29)35)26-15-10-8-14(9-11-15)23(33)28-12-21(32)27-17-5-1-2-6-18(17)28/h1-11H,12-13H2,(H,26,31)(H,27,32)
InChIKeyJMPDWNUZRVBDQY-UHFFFAOYSA-N
XLogP2.43
TPSA159.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-acetylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705004
propyl 4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate
CID 7233418
5-methylsulfanyl-2-nitro-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide
CID 55799191
N-(2-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705011
N-[2-(diethylamino)ethyl]-4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide
CID 110839390
4-hydroxy-3-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid
CID 108730224
N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704946
N-(3-ethynylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 31036506
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 718182
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 24567329
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]acetamide?
The IUPAC name of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]acetamide (CID 55750725) is 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]acetamide?
The canonical SMILES for 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]acetamide is O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1.
What is the InChIKey of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]acetamide?
The InChIKey is JMPDWNUZRVBDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N5O7/c31-20(13-29-24(34)16-4-3-7-19(30(36)37)22(16)25(29)35)26-15-10-8-14(9-11-15)23(33)28-12-21(32)27-17-5-1-2-6-18(17)28/h1-11H,12-13H2,(H,26,31)(H,27,32).
What are the key properties of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]acetamide?
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]acetamide has a molecular weight of 499.44 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]acetamide is sourced from PubChem (CID 55750725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).