3-(4-methoxy-2-nitrophenyl)chromen-4-one

C16H11NO5 — CID 122463872

IUPAC3-(4-methoxy-2-nitrophenyl)chromen-4-one
SMILESCOc1ccc(-c2coc3ccccc3c2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11NO5/c1-21-10-6-7-11(14(8-10)17(19)20)13-9-22-15-5-3-2-4-12(15)16(13)18/h2-9H,1H3
InChIKeyUKUNEZWHINWDRR-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.38
Rot. Bonds3

About 3-(4-methoxy-2-nitrophenyl)chromen-4-one

3-(4-methoxy-2-nitrophenyl)chromen-4-one (PubChem CID 122463872) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is 3-(4-methoxy-2-nitrophenyl)chromen-4-one.

Molecular Properties

Compound Name3-(4-methoxy-2-nitrophenyl)chromen-4-one
PubChem CID122463872
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Name3-(4-methoxy-2-nitrophenyl)chromen-4-one
SMILESCOc1ccc(-c2coc3ccccc3c2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11NO5/c1-21-10-6-7-11(14(8-10)17(19)20)13-9-22-15-5-3-2-4-12(15)16(13)18/h2-9H,1H3
InChIKeyUKUNEZWHINWDRR-UHFFFAOYSA-N
XLogP3.38
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
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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Related Compounds

4-methoxy-2-nitro-1-phenylbenzene
CID 11401937
7-methyl-3-(2-nitrophenyl)chromen-4-one
CID 11289009
3-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one
CID 10804003
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 46702269
[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate
CID 23937048
1-methoxy-4-[(E)-prop-1-enyl]benzene;3-phenylchromen-4-one
CID 69011276
(Z)-3-(6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile
CID 121479104
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
2-(4-methoxy-2-nitrophenyl)isoindole-1,3-dione
CID 619974
(4-oxo-3-phenylchromen-7-yl) 4-methyl-3-nitrobenzenesulfonate
CID 55509201
ethane;3-phenylchromen-4-one
CID 90946880
7-[(3-nitro-2-pyridinyl)oxy]-3-phenylchromen-4-one
CID 134045192

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2-nitrophenyl)chromen-4-one?
The IUPAC name of 3-(4-methoxy-2-nitrophenyl)chromen-4-one (CID 122463872) is 3-(4-methoxy-2-nitrophenyl)chromen-4-one.
What is the SMILES notation for 3-(4-methoxy-2-nitrophenyl)chromen-4-one?
The canonical SMILES for 3-(4-methoxy-2-nitrophenyl)chromen-4-one is COc1ccc(-c2coc3ccccc3c2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-methoxy-2-nitrophenyl)chromen-4-one?
The InChIKey is UKUNEZWHINWDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5/c1-21-10-6-7-11(14(8-10)17(19)20)13-9-22-15-5-3-2-4-12(15)16(13)18/h2-9H,1H3.
What are the key properties of 3-(4-methoxy-2-nitrophenyl)chromen-4-one?
3-(4-methoxy-2-nitrophenyl)chromen-4-one has a molecular weight of 297.27 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2-nitrophenyl)chromen-4-one is sourced from PubChem (CID 122463872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).