2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide

C16H17N3O4 — CID 3303914

IUPAC2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCc1cc(C(=O)C(=O)N(C)C)c(C)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O4/c1-10-9-14(15(20)16(21)17(3)4)11(2)18(10)12-5-7-13(8-6-12)19(22)23/h5-9H,1-4H3
InChIKeyRCHJQSCBZLZYTN-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.27
Rot. Bonds4

About 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide

2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 3303914) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide
PubChem CID3303914
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCc1cc(C(=O)C(=O)N(C)C)c(C)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O4/c1-10-9-14(15(20)16(21)17(3)4)11(2)18(10)12-5-7-13(8-6-12)19(22)23/h5-9H,1-4H3
InChIKeyRCHJQSCBZLZYTN-UHFFFAOYSA-N
XLogP2.27
TPSA85.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

1-[4-Acetyl-1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 658866
1-[1-Benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]ethanone
CID 57392686
2-[2,5-dimethyl-1-(4-nitrophenyl)-1H-pyrrol-3-yl]-N-(2-methoxyethyl)-2-oxoacetamide
CID 3727885
2-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 3830712
2-[2,5-dimethyl-1-(4-nitrophenyl)-1H-pyrrol-3-yl]-N-isopropyl-2-oxoacetamide
CID 3850065
2-(1-methyl-2-(4-nitrophenyl)-1H-indol-3-yl)-2-oxo-N,N-dipropylacetamide
CID 50994211
1-[2-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 2524542
N,N-diethyl-2-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoacetamide
CID 3787733
1-[4-Acetyl-2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]ethanone
CID 804521
N,N-diallyl-2-[2,5-dimethyl-1-(4-nitrophenyl)-1H-pyrrol-3-yl]-2-oxoacetamide
CID 4221182
N-Hydroxy-3-[1-methyl-4-(4-nitro-benzoyl)-1H-pyrrol-2-yl]-acrylamide
CID 5278572
Ethanone, 1-[2-methyl-5-(3-nitrophenyl)-1-phenyl-1H-pyrrol-3-yl]-
CID 491842

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The IUPAC name of 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide (CID 3303914) is 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide.
What is the SMILES notation for 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The canonical SMILES for 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide is Cc1cc(C(=O)C(=O)N(C)C)c(C)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The InChIKey is RCHJQSCBZLZYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-10-9-14(15(20)16(21)17(3)4)11(2)18(10)12-5-7-13(8-6-12)19(22)23/h5-9H,1-4H3.
What are the key properties of 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide?
2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 315.33 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 3303914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).