1-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitropyridin-2-one

C20H19N3O4 — CID 52644489

IUPAC1-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitropyridin-2-one
SMILESCc1ccccc1-n1c(C)cc(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)c1C
InChIInChI=1S/C20H19N3O4/c1-13-6-4-5-7-18(13)22-14(2)10-17(15(22)3)19(24)12-21-11-16(23(26)27)8-9-20(21)25/h4-11H,12H2,1-3H3
InChIKeySVGKBLYEEDWNQX-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.36
Rot. Bonds5

About 1-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitropyridin-2-one

1-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitropyridin-2-one (PubChem CID 52644489) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 1-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitropyridin-2-one
PubChem CID52644489
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name1-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitropyridin-2-one
SMILESCc1ccccc1-n1c(C)cc(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)c1C
InChIInChI=1S/C20H19N3O4/c1-13-6-4-5-7-18(13)22-14(2)10-17(15(22)3)19(24)12-21-11-16(23(26)27)8-9-20(21)25/h4-11H,12H2,1-3H3
InChIKeySVGKBLYEEDWNQX-UHFFFAOYSA-N
XLogP3.36
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-[2,5-dimethyl-3-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 43030354
1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-pyrrolidin-1-ylethanone
CID 53355380
[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4234623
methyl 1-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate
CID 60523168
1-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 34349994
3,3-dimethyl-4-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1H-quinoxalin-2-one
CID 4855135
1-[2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 25379996
2-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 47046542
4-hydroxy-3-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]imidazol-2-one
CID 90969522
1-[1-(2-bromo-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 107809547
1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone
CID 90315999
N-ethyl-2-(5-nitro-2-oxo-1-pyridinyl)-N-phenylacetamide
CID 9453926

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitropyridin-2-one?
The IUPAC name of 1-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitropyridin-2-one (CID 52644489) is 1-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitropyridin-2-one.
What is the SMILES notation for 1-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitropyridin-2-one?
The canonical SMILES for 1-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitropyridin-2-one is Cc1ccccc1-n1c(C)cc(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)c1C.
What is the InChIKey of 1-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitropyridin-2-one?
The InChIKey is SVGKBLYEEDWNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-13-6-4-5-7-18(13)22-14(2)10-17(15(22)3)19(24)12-21-11-16(23(26)27)8-9-20(21)25/h4-11H,12H2,1-3H3.
What are the key properties of 1-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitropyridin-2-one?
1-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitropyridin-2-one has a molecular weight of 365.39 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitropyridin-2-one is sourced from PubChem (CID 52644489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).