1-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]ethanone

C16H15NO5 — CID 2500369

IUPAC1-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO5/c1-11(18)12-7-8-15(21-2)13(9-12)10-22-16-6-4-3-5-14(16)17(19)20/h3-9H,10H2,1-2H3
InChIKeyOKXNILUHLZRVCD-UHFFFAOYSA-N
MW301.30 g/mol
LogP3.38
Rot. Bonds6

About 1-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]ethanone

1-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]ethanone (PubChem CID 2500369) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 1-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]ethanone
PubChem CID2500369
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name1-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO5/c1-11(18)12-7-8-15(21-2)13(9-12)10-22-16-6-4-3-5-14(16)17(19)20/h3-9H,10H2,1-2H3
InChIKeyOKXNILUHLZRVCD-UHFFFAOYSA-N
XLogP3.38
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-3-[(2-nitrophenoxy)methyl]phenyl]ethanone?
The IUPAC name of 1-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]ethanone (CID 2500369) is 1-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]ethanone is COc1ccc(C(C)=O)cc1COc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]ethanone?
The InChIKey is OKXNILUHLZRVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-11(18)12-7-8-15(21-2)13(9-12)10-22-16-6-4-3-5-14(16)17(19)20/h3-9H,10H2,1-2H3.
What are the key properties of 1-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]ethanone?
1-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]ethanone has a molecular weight of 301.30 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]ethanone is sourced from PubChem (CID 2500369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).