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

C13H14N2O3 — CID 728667

IUPAC1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrole
SMILESCOc1ccc(-n2c(C)ccc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O3/c1-9-4-5-10(2)14(9)12-7-6-11(18-3)8-13(12)15(16)17/h4-8H,1-3H3
InChIKeyOYAZOHRPVMMCKA-UHFFFAOYSA-N
MW246.27 g/mol
LogP3.01
Rot. Bonds3

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

1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrole (PubChem CID 728667) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrole.

Molecular Properties

Compound Name1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrole
PubChem CID728667
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrole
SMILESCOc1ccc(-n2c(C)ccc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O3/c1-9-4-5-10(2)14(9)12-7-6-11(18-3)8-13(12)15(16)17/h4-8H,1-3H3
InChIKeyOYAZOHRPVMMCKA-UHFFFAOYSA-N
XLogP3.01
TPSA57.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrole?
The IUPAC name of 1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrole (CID 728667) is 1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrole.
What is the SMILES notation for 1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrole?
The canonical SMILES for 1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrole is COc1ccc(-n2c(C)ccc2C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrole?
The InChIKey is OYAZOHRPVMMCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9-4-5-10(2)14(9)12-7-6-11(18-3)8-13(12)15(16)17/h4-8H,1-3H3.
What are the key properties of 1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrole?
1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrole has a molecular weight of 246.27 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrole is sourced from PubChem (CID 728667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).