2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione

C19H19N3O5 — CID 2704927

IUPAC2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
SMILESCCCn1c(C)cc(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1C
InChIInChI=1S/C19H19N3O5/c1-4-8-20-11(2)9-14(12(20)3)16(23)10-21-18(24)13-6-5-7-15(22(26)27)17(13)19(21)25/h5-7,9H,4,8,10H2,1-3H3
InChIKeyNVTOGENUIPPTOK-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.90
Rot. Bonds6

About 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione

2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione (PubChem CID 2704927) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
PubChem CID2704927
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
SMILESCCCn1c(C)cc(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1C
InChIInChI=1S/C19H19N3O5/c1-4-8-20-11(2)9-14(12(20)3)16(23)10-21-18(24)13-6-5-7-15(22(26)27)17(13)19(21)25/h5-7,9H,4,8,10H2,1-3H3
InChIKeyNVTOGENUIPPTOK-UHFFFAOYSA-N
XLogP2.90
TPSA102.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 4827018
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
2-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 7233446
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
2-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 41476389
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2588033
2-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 24584622
2-[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 7563569
1-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 7824094
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
methyl 4-[3-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,5-dimethylpyrrol-1-yl]butanoate
CID 7960058

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione (CID 2704927) is 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione is CCCn1c(C)cc(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1C.
What is the InChIKey of 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The InChIKey is NVTOGENUIPPTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-4-8-20-11(2)9-14(12(20)3)16(23)10-21-18(24)13-6-5-7-15(22(26)27)17(13)19(21)25/h5-7,9H,4,8,10H2,1-3H3.
What are the key properties of 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione has a molecular weight of 369.38 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 2704927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).