1-(4-ethoxy-2-nitrophenyl)-2,5-dimethylpyrrole

C14H16N2O3 — CID 69275678

IUPAC1-(4-ethoxy-2-nitrophenyl)-2,5-dimethylpyrrole
SMILESCCOc1ccc(-n2c(C)ccc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O3/c1-4-19-12-7-8-13(14(9-12)16(17)18)15-10(2)5-6-11(15)3/h5-9H,4H2,1-3H3
InChIKeyAGKFXLAWYHPBSQ-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.40
Rot. Bonds4

About 1-(4-ethoxy-2-nitrophenyl)-2,5-dimethylpyrrole

1-(4-ethoxy-2-nitrophenyl)-2,5-dimethylpyrrole (PubChem CID 69275678) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-(4-ethoxy-2-nitrophenyl)-2,5-dimethylpyrrole.

Molecular Properties

Compound Name1-(4-ethoxy-2-nitrophenyl)-2,5-dimethylpyrrole
PubChem CID69275678
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name1-(4-ethoxy-2-nitrophenyl)-2,5-dimethylpyrrole
SMILESCCOc1ccc(-n2c(C)ccc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O3/c1-4-19-12-7-8-13(14(9-12)16(17)18)15-10(2)5-6-11(15)3/h5-9H,4H2,1-3H3
InChIKeyAGKFXLAWYHPBSQ-UHFFFAOYSA-N
XLogP3.40
TPSA57.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-2-nitrophenyl)-2,5-dimethylpyrrole?
The IUPAC name of 1-(4-ethoxy-2-nitrophenyl)-2,5-dimethylpyrrole (CID 69275678) is 1-(4-ethoxy-2-nitrophenyl)-2,5-dimethylpyrrole.
What is the SMILES notation for 1-(4-ethoxy-2-nitrophenyl)-2,5-dimethylpyrrole?
The canonical SMILES for 1-(4-ethoxy-2-nitrophenyl)-2,5-dimethylpyrrole is CCOc1ccc(-n2c(C)ccc2C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-ethoxy-2-nitrophenyl)-2,5-dimethylpyrrole?
The InChIKey is AGKFXLAWYHPBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-4-19-12-7-8-13(14(9-12)16(17)18)15-10(2)5-6-11(15)3/h5-9H,4H2,1-3H3.
What are the key properties of 1-(4-ethoxy-2-nitrophenyl)-2,5-dimethylpyrrole?
1-(4-ethoxy-2-nitrophenyl)-2,5-dimethylpyrrole has a molecular weight of 260.29 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-2-nitrophenyl)-2,5-dimethylpyrrole is sourced from PubChem (CID 69275678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).