N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(4-nitrophenoxy)acetamide

C21H18N4O4 — CID 16797412

IUPACN-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(4-nitrophenoxy)acetamide
SMILESCc1c(C#N)c(NC(=O)COc2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)c1C
InChIInChI=1S/C21H18N4O4/c1-14-15(2)24(16-6-4-3-5-7-16)21(19(14)12-22)23-20(26)13-29-18-10-8-17(9-11-18)25(27)28/h3-11H,13H2,1-2H3,(H,23,26)
InChIKeyFUGUHAAUJQBMRX-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.89
Rot. Bonds6

About N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(4-nitrophenoxy)acetamide

N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(4-nitrophenoxy)acetamide (PubChem CID 16797412) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(4-nitrophenoxy)acetamide
PubChem CID16797412
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC NameN-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(4-nitrophenoxy)acetamide
SMILESCc1c(C#N)c(NC(=O)COc2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)c1C
InChIInChI=1S/C21H18N4O4/c1-14-15(2)24(16-6-4-3-5-7-16)21(19(14)12-22)23-20(26)13-29-18-10-8-17(9-11-18)25(27)28/h3-11H,13H2,1-2H3,(H,23,26)
InChIKeyFUGUHAAUJQBMRX-UHFFFAOYSA-N
XLogP3.89
TPSA110.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.89
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 16797438
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 55487385
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 24584745
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 24584766
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 16961708
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-ethoxyacetate
CID 43039193
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
CID 16595232
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 16595259
2-(4-nitrophenoxy)-N-phenylacetamide
CID 923397
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate
CID 16601945
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16591543
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 46508076

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(4-nitrophenoxy)acetamide (CID 16797412) is N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(4-nitrophenoxy)acetamide is Cc1c(C#N)c(NC(=O)COc2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)c1C.
What is the InChIKey of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(4-nitrophenoxy)acetamide?
The InChIKey is FUGUHAAUJQBMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-14-15(2)24(16-6-4-3-5-7-16)21(19(14)12-22)23-20(26)13-29-18-10-8-17(9-11-18)25(27)28/h3-11H,13H2,1-2H3,(H,23,26).
What are the key properties of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(4-nitrophenoxy)acetamide?
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(4-nitrophenoxy)acetamide has a molecular weight of 390.40 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 16797412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).