2,5-bis(4-methoxyphenyl)-1-methyl-3-nitropyrrole

C19H18N2O4 — CID 10640739

IUPAC2,5-bis(4-methoxyphenyl)-1-methyl-3-nitropyrrole
SMILESCOc1ccc(-c2cc([N+](=O)[O-])c(-c3ccc(OC)cc3)n2C)cc1
InChIInChI=1S/C19H18N2O4/c1-20-17(13-4-8-15(24-2)9-5-13)12-18(21(22)23)19(20)14-6-10-16(25-3)11-7-14/h4-12H,1-3H3
InChIKeyMJRVGVOPVXMMGL-UHFFFAOYSA-N
MW338.36 g/mol
LogP4.28
Rot. Bonds5

About 2,5-bis(4-methoxyphenyl)-1-methyl-3-nitropyrrole

2,5-bis(4-methoxyphenyl)-1-methyl-3-nitropyrrole (PubChem CID 10640739) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2,5-bis(4-methoxyphenyl)-1-methyl-3-nitropyrrole.

Molecular Properties

Compound Name2,5-bis(4-methoxyphenyl)-1-methyl-3-nitropyrrole
PubChem CID10640739
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name2,5-bis(4-methoxyphenyl)-1-methyl-3-nitropyrrole
SMILESCOc1ccc(-c2cc([N+](=O)[O-])c(-c3ccc(OC)cc3)n2C)cc1
InChIInChI=1S/C19H18N2O4/c1-20-17(13-4-8-15(24-2)9-5-13)12-18(21(22)23)19(20)14-6-10-16(25-3)11-7-14/h4-12H,1-3H3
InChIKeyMJRVGVOPVXMMGL-UHFFFAOYSA-N
XLogP4.28
TPSA66.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2,5-bis(4-methoxyphenyl)-1-methyl-3-nitropyrrole?
The IUPAC name of 2,5-bis(4-methoxyphenyl)-1-methyl-3-nitropyrrole (CID 10640739) is 2,5-bis(4-methoxyphenyl)-1-methyl-3-nitropyrrole.
What is the SMILES notation for 2,5-bis(4-methoxyphenyl)-1-methyl-3-nitropyrrole?
The canonical SMILES for 2,5-bis(4-methoxyphenyl)-1-methyl-3-nitropyrrole is COc1ccc(-c2cc([N+](=O)[O-])c(-c3ccc(OC)cc3)n2C)cc1.
What is the InChIKey of 2,5-bis(4-methoxyphenyl)-1-methyl-3-nitropyrrole?
The InChIKey is MJRVGVOPVXMMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-20-17(13-4-8-15(24-2)9-5-13)12-18(21(22)23)19(20)14-6-10-16(25-3)11-7-14/h4-12H,1-3H3.
What are the key properties of 2,5-bis(4-methoxyphenyl)-1-methyl-3-nitropyrrole?
2,5-bis(4-methoxyphenyl)-1-methyl-3-nitropyrrole has a molecular weight of 338.36 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-methoxyphenyl)-1-methyl-3-nitropyrrole is sourced from PubChem (CID 10640739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).