2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole

C16H19N3O2 — CID 5013770

IUPAC2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole
SMILESCc1ccc(C)n1-c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O2/c1-12-5-6-13(2)18(12)14-7-8-15(16(11-14)19(20)21)17-9-3-4-10-17/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyCHWMWYIHRAQNNK-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.60
Rot. Bonds3

About 2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole

2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole (PubChem CID 5013770) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole.

Molecular Properties

Compound Name2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole
PubChem CID5013770
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole
SMILESCc1ccc(C)n1-c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O2/c1-12-5-6-13(2)18(12)14-7-8-15(16(11-14)19(20)21)17-9-3-4-10-17/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyCHWMWYIHRAQNNK-UHFFFAOYSA-N
XLogP3.60
TPSA51.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

(3,5-dichloro-4-methoxyphenyl)-[4-[4-(2,5-dimethylpyrrol-1-yl)-2-nitrophenyl]piperazin-1-yl]methanone
CID 3287739
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
(3S)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 25470839
2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrole-3-carbaldehyde
CID 2893124
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
1-(3-methyl-4-nitrophenyl)azepane
CID 23103808
(5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 126130328
(E)-2-cyano-3-[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide
CID 6140604
(3E)-3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-phenylindol-2-one
CID 126202137
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole?
The IUPAC name of 2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole (CID 5013770) is 2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole.
What is the SMILES notation for 2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole?
The canonical SMILES for 2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole is Cc1ccc(C)n1-c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole?
The InChIKey is CHWMWYIHRAQNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-12-5-6-13(2)18(12)14-7-8-15(16(11-14)19(20)21)17-9-3-4-10-17/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of 2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole?
2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole has a molecular weight of 285.35 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole is sourced from PubChem (CID 5013770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).