5-(4-methoxy-2-nitrophenyl)furan-2-carbaldehyde

C12H9NO5 — CID 781638

IUPAC5-(4-methoxy-2-nitrophenyl)furan-2-carbaldehyde
SMILESCOc1ccc(-c2ccc(C=O)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9NO5/c1-17-8-2-4-10(11(6-8)13(15)16)12-5-3-9(7-14)18-12/h2-7H,1H3
InChIKeyKJPUSAJELIKPIW-UHFFFAOYSA-N
MW247.21 g/mol
LogP2.68
Rot. Bonds4

About 5-(4-methoxy-2-nitrophenyl)furan-2-carbaldehyde

5-(4-methoxy-2-nitrophenyl)furan-2-carbaldehyde (PubChem CID 781638) has the molecular formula C12H9NO5 and a molecular weight of 247.21 g/mol. Its IUPAC name is 5-(4-methoxy-2-nitrophenyl)furan-2-carbaldehyde.

Molecular Properties

Compound Name5-(4-methoxy-2-nitrophenyl)furan-2-carbaldehyde
PubChem CID781638
Molecular FormulaC12H9NO5
Molecular Weight247.21 g/mol
Exact Mass247.05
IUPAC Name5-(4-methoxy-2-nitrophenyl)furan-2-carbaldehyde
SMILESCOc1ccc(-c2ccc(C=O)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9NO5/c1-17-8-2-4-10(11(6-8)13(15)16)12-5-3-9(7-14)18-12/h2-7H,1H3
InChIKeyKJPUSAJELIKPIW-UHFFFAOYSA-N
XLogP2.68
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 5-(4-methoxy-2-nitrophenyl)furan-2-carbaldehyde?
The IUPAC name of 5-(4-methoxy-2-nitrophenyl)furan-2-carbaldehyde (CID 781638) is 5-(4-methoxy-2-nitrophenyl)furan-2-carbaldehyde.
What is the SMILES notation for 5-(4-methoxy-2-nitrophenyl)furan-2-carbaldehyde?
The canonical SMILES for 5-(4-methoxy-2-nitrophenyl)furan-2-carbaldehyde is COc1ccc(-c2ccc(C=O)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-(4-methoxy-2-nitrophenyl)furan-2-carbaldehyde?
The InChIKey is KJPUSAJELIKPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5/c1-17-8-2-4-10(11(6-8)13(15)16)12-5-3-9(7-14)18-12/h2-7H,1H3.
What are the key properties of 5-(4-methoxy-2-nitrophenyl)furan-2-carbaldehyde?
5-(4-methoxy-2-nitrophenyl)furan-2-carbaldehyde has a molecular weight of 247.21 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-2-nitrophenyl)furan-2-carbaldehyde is sourced from PubChem (CID 781638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).