1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrole-3-carbaldehyde

C14H14N2O4 — CID 880166

IUPAC1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCOc1ccc(-n2c(C)cc(C=O)c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O4/c1-9-6-11(8-17)10(2)15(9)13-5-4-12(20-3)7-14(13)16(18)19/h4-8H,1-3H3
InChIKeyONKJYQIDMGLGIG-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.82
Rot. Bonds4

About 1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrole-3-carbaldehyde

1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrole-3-carbaldehyde (PubChem CID 880166) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
PubChem CID880166
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCOc1ccc(-n2c(C)cc(C=O)c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O4/c1-9-6-11(8-17)10(2)15(9)13-5-4-12(20-3)7-14(13)16(18)19/h4-8H,1-3H3
InChIKeyONKJYQIDMGLGIG-UHFFFAOYSA-N
XLogP2.82
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-3-carbaldehyde?
The IUPAC name of 1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrole-3-carbaldehyde (CID 880166) is 1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrole-3-carbaldehyde is COc1ccc(-n2c(C)cc(C=O)c2C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The InChIKey is ONKJYQIDMGLGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-9-6-11(8-17)10(2)15(9)13-5-4-12(20-3)7-14(13)16(18)19/h4-8H,1-3H3.
What are the key properties of 1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrole-3-carbaldehyde has a molecular weight of 274.28 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 880166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).