3,4-dimethyl-1-(4-nitrophenyl)pyrrole

C12H12N2O2 — CID 794697

IUPAC3,4-dimethyl-1-(4-nitrophenyl)pyrrole
SMILESCc1cn(-c2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C12H12N2O2/c1-9-7-13(8-10(9)2)11-3-5-12(6-4-11)14(15)16/h3-8H,1-2H3
InChIKeyDYIRDMREVBPJLG-UHFFFAOYSA-N
MW216.24 g/mol
LogP3.00
Rot. Bonds2

About 3,4-dimethyl-1-(4-nitrophenyl)pyrrole

3,4-dimethyl-1-(4-nitrophenyl)pyrrole (PubChem CID 794697) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3,4-dimethyl-1-(4-nitrophenyl)pyrrole.

Molecular Properties

Compound Name3,4-dimethyl-1-(4-nitrophenyl)pyrrole
PubChem CID794697
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3,4-dimethyl-1-(4-nitrophenyl)pyrrole
SMILESCc1cn(-c2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C12H12N2O2/c1-9-7-13(8-10(9)2)11-3-5-12(6-4-11)14(15)16/h3-8H,1-2H3
InChIKeyDYIRDMREVBPJLG-UHFFFAOYSA-N
XLogP3.00
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,4-dimethyl-1-(4-nitrophenyl)pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
4-methyl-1-(4-nitrophenyl)pyrazole-3-carbaldehyde
CID 139674879
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
3-methyl-1-(4-nitrophenyl)-1,2,4-triazole
CID 12877065
2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrole
CID 682767
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
5-methyl-4,4-dinitro-2-(4-nitrophenyl)pyrazol-3-one
CID 15863706
CID 59711141
CID 59711141
2,2,3,3,5,5,6,6-octamethyl-4-(4-nitrophenyl)morpholine
CID 118584178
1-methyl-2-(4-nitrophenyl)pyridazine-3,6-dione
CID 12863309
1,3-dimethyl-2-(4-nitrophenyl)sulfonylbenzene
CID 86200243

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-(4-nitrophenyl)pyrrole?
The IUPAC name of 3,4-dimethyl-1-(4-nitrophenyl)pyrrole (CID 794697) is 3,4-dimethyl-1-(4-nitrophenyl)pyrrole.
What is the SMILES notation for 3,4-dimethyl-1-(4-nitrophenyl)pyrrole?
The canonical SMILES for 3,4-dimethyl-1-(4-nitrophenyl)pyrrole is Cc1cn(-c2ccc([N+](=O)[O-])cc2)cc1C.
What is the InChIKey of 3,4-dimethyl-1-(4-nitrophenyl)pyrrole?
The InChIKey is DYIRDMREVBPJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-9-7-13(8-10(9)2)11-3-5-12(6-4-11)14(15)16/h3-8H,1-2H3.
What are the key properties of 3,4-dimethyl-1-(4-nitrophenyl)pyrrole?
3,4-dimethyl-1-(4-nitrophenyl)pyrrole has a molecular weight of 216.24 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-(4-nitrophenyl)pyrrole is sourced from PubChem (CID 794697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).