3-[(4-chloro-2-nitrophenoxy)methyl]-4-methoxybenzaldehyde

C15H12ClNO5 — CID 973675

IUPAC3-[(4-chloro-2-nitrophenoxy)methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1COc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClNO5/c1-21-14-4-2-10(8-18)6-11(14)9-22-15-5-3-12(16)7-13(15)17(19)20/h2-8H,9H2,1H3
InChIKeyOSKSQGFTVLHJLI-UHFFFAOYSA-N
MW321.72 g/mol
LogP3.65
Rot. Bonds6

About 3-[(4-chloro-2-nitrophenoxy)methyl]-4-methoxybenzaldehyde

3-[(4-chloro-2-nitrophenoxy)methyl]-4-methoxybenzaldehyde (PubChem CID 973675) has the molecular formula C15H12ClNO5 and a molecular weight of 321.72 g/mol. Its IUPAC name is 3-[(4-chloro-2-nitrophenoxy)methyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[(4-chloro-2-nitrophenoxy)methyl]-4-methoxybenzaldehyde
PubChem CID973675
Molecular FormulaC15H12ClNO5
Molecular Weight321.72 g/mol
Exact Mass321.04
IUPAC Name3-[(4-chloro-2-nitrophenoxy)methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1COc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClNO5/c1-21-14-4-2-10(8-18)6-11(14)9-22-15-5-3-12(16)7-13(15)17(19)20/h2-8H,9H2,1H3
InChIKeyOSKSQGFTVLHJLI-UHFFFAOYSA-N
XLogP3.65
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 53.65
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-[(4-chloro-2-nitrophenoxy)methyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[(4-chloro-2-nitrophenoxy)methyl]-4-methoxybenzaldehyde (CID 973675) is 3-[(4-chloro-2-nitrophenoxy)methyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[(4-chloro-2-nitrophenoxy)methyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[(4-chloro-2-nitrophenoxy)methyl]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1COc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-chloro-2-nitrophenoxy)methyl]-4-methoxybenzaldehyde?
The InChIKey is OSKSQGFTVLHJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO5/c1-21-14-4-2-10(8-18)6-11(14)9-22-15-5-3-12(16)7-13(15)17(19)20/h2-8H,9H2,1H3.
What are the key properties of 3-[(4-chloro-2-nitrophenoxy)methyl]-4-methoxybenzaldehyde?
3-[(4-chloro-2-nitrophenoxy)methyl]-4-methoxybenzaldehyde has a molecular weight of 321.72 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-nitrophenoxy)methyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 973675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).