1-(4-methoxyphenyl)-2-[(E)-2-nitroethenyl]pyrrole

C13H12N2O3 — CID 956456

IUPAC1-(4-methoxyphenyl)-2-[(E)-2-nitroethenyl]pyrrole
SMILESCOc1ccc(-n2cccc2/C=C/[N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O3/c1-18-13-6-4-12(5-7-13)14-9-2-3-11(14)8-10-15(16)17/h2-10H,1H3/b10-8+
InChIKeyJFLXOUGKKSBYLB-CSKARUKUSA-N
MW244.25 g/mol
LogP2.73
Rot. Bonds4

About 1-(4-methoxyphenyl)-2-[(E)-2-nitroethenyl]pyrrole

1-(4-methoxyphenyl)-2-[(E)-2-nitroethenyl]pyrrole (PubChem CID 956456) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[(E)-2-nitroethenyl]pyrrole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[(E)-2-nitroethenyl]pyrrole
PubChem CID956456
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name1-(4-methoxyphenyl)-2-[(E)-2-nitroethenyl]pyrrole
SMILESCOc1ccc(-n2cccc2/C=C/[N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O3/c1-18-13-6-4-12(5-7-13)14-9-2-3-11(14)8-10-15(16)17/h2-10H,1H3/b10-8+
InChIKeyJFLXOUGKKSBYLB-CSKARUKUSA-N
XLogP2.73
TPSA57.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-methoxyphenyl)-2-[(E)-2-nitroethenyl]pyrrole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[(E)-2-nitroethenyl]pyrrole?
The IUPAC name of 1-(4-methoxyphenyl)-2-[(E)-2-nitroethenyl]pyrrole (CID 956456) is 1-(4-methoxyphenyl)-2-[(E)-2-nitroethenyl]pyrrole.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[(E)-2-nitroethenyl]pyrrole?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[(E)-2-nitroethenyl]pyrrole is COc1ccc(-n2cccc2/C=C/[N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[(E)-2-nitroethenyl]pyrrole?
The InChIKey is JFLXOUGKKSBYLB-CSKARUKUSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-18-13-6-4-12(5-7-13)14-9-2-3-11(14)8-10-15(16)17/h2-10H,1H3/b10-8+.
What are the key properties of 1-(4-methoxyphenyl)-2-[(E)-2-nitroethenyl]pyrrole?
1-(4-methoxyphenyl)-2-[(E)-2-nitroethenyl]pyrrole has a molecular weight of 244.25 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[(E)-2-nitroethenyl]pyrrole is sourced from PubChem (CID 956456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).