3-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde

C15H13NO5 — CID 2063446

IUPAC3-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde
SMILESCOc1cc(C=O)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13NO5/c1-20-15-8-12(9-17)4-7-14(15)21-10-11-2-5-13(6-3-11)16(18)19/h2-9H,10H2,1H3
InChIKeyLBZHTZHIZXKRQK-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.99
Rot. Bonds6

About 3-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde

3-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde (PubChem CID 2063446) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 3-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde
PubChem CID2063446
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name3-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde
SMILESCOc1cc(C=O)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13NO5/c1-20-15-8-12(9-17)4-7-14(15)21-10-11-2-5-13(6-3-11)16(18)19/h2-9H,10H2,1H3
InChIKeyLBZHTZHIZXKRQK-UHFFFAOYSA-N
XLogP2.99
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.99
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 3-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde?
The IUPAC name of 3-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde (CID 2063446) is 3-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde.
What is the SMILES notation for 3-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde?
The canonical SMILES for 3-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde is COc1cc(C=O)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde?
The InChIKey is LBZHTZHIZXKRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-20-15-8-12(9-17)4-7-14(15)21-10-11-2-5-13(6-3-11)16(18)19/h2-9H,10H2,1H3.
What are the key properties of 3-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde?
3-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde has a molecular weight of 287.27 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde is sourced from PubChem (CID 2063446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).