4-methoxy-2-(4-methoxyphenyl)-3-nitro-1H-pyrrole

C12H12N2O4 — CID 66524556

IUPAC4-methoxy-2-(4-methoxyphenyl)-3-nitro-1H-pyrrole
SMILESCOc1ccc(-c2[nH]cc(OC)c2[N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O4/c1-17-9-5-3-8(4-6-9)11-12(14(15)16)10(18-2)7-13-11/h3-7,13H,1-2H3
InChIKeyLSFHJGLAMOJLCD-UHFFFAOYSA-N
MW248.24 g/mol
LogP2.61
Rot. Bonds4

About 4-methoxy-2-(4-methoxyphenyl)-3-nitro-1H-pyrrole

4-methoxy-2-(4-methoxyphenyl)-3-nitro-1H-pyrrole (PubChem CID 66524556) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 4-methoxy-2-(4-methoxyphenyl)-3-nitro-1H-pyrrole.

Molecular Properties

Compound Name4-methoxy-2-(4-methoxyphenyl)-3-nitro-1H-pyrrole
PubChem CID66524556
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name4-methoxy-2-(4-methoxyphenyl)-3-nitro-1H-pyrrole
SMILESCOc1ccc(-c2[nH]cc(OC)c2[N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O4/c1-17-9-5-3-8(4-6-9)11-12(14(15)16)10(18-2)7-13-11/h3-7,13H,1-2H3
InChIKeyLSFHJGLAMOJLCD-UHFFFAOYSA-N
XLogP2.61
TPSA77.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 52.61
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(4-methoxyphenyl)-3-nitro-1H-pyrrole?
The IUPAC name of 4-methoxy-2-(4-methoxyphenyl)-3-nitro-1H-pyrrole (CID 66524556) is 4-methoxy-2-(4-methoxyphenyl)-3-nitro-1H-pyrrole.
What is the SMILES notation for 4-methoxy-2-(4-methoxyphenyl)-3-nitro-1H-pyrrole?
The canonical SMILES for 4-methoxy-2-(4-methoxyphenyl)-3-nitro-1H-pyrrole is COc1ccc(-c2[nH]cc(OC)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-methoxy-2-(4-methoxyphenyl)-3-nitro-1H-pyrrole?
The InChIKey is LSFHJGLAMOJLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-17-9-5-3-8(4-6-9)11-12(14(15)16)10(18-2)7-13-11/h3-7,13H,1-2H3.
What are the key properties of 4-methoxy-2-(4-methoxyphenyl)-3-nitro-1H-pyrrole?
4-methoxy-2-(4-methoxyphenyl)-3-nitro-1H-pyrrole has a molecular weight of 248.24 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(4-methoxyphenyl)-3-nitro-1H-pyrrole is sourced from PubChem (CID 66524556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).