5,6-dimethoxy-7-nitrochromen-2-one

C11H9NO6 — CID 138963183

IUPAC5,6-dimethoxy-7-nitrochromen-2-one
SMILESCOc1c([N+](=O)[O-])cc2oc(=O)ccc2c1OC
InChIInChI=1S/C11H9NO6/c1-16-10-6-3-4-9(13)18-8(6)5-7(12(14)15)11(10)17-2/h3-5H,1-2H3
InChIKeyVRRQGARFWKJIEN-UHFFFAOYSA-N
MW251.19 g/mol
LogP1.72
Rot. Bonds3

About 5,6-dimethoxy-7-nitrochromen-2-one

5,6-dimethoxy-7-nitrochromen-2-one (PubChem CID 138963183) has the molecular formula C11H9NO6 and a molecular weight of 251.19 g/mol. Its IUPAC name is 5,6-dimethoxy-7-nitrochromen-2-one.

Molecular Properties

Compound Name5,6-dimethoxy-7-nitrochromen-2-one
PubChem CID138963183
Molecular FormulaC11H9NO6
Molecular Weight251.19 g/mol
Exact Mass251.04
IUPAC Name5,6-dimethoxy-7-nitrochromen-2-one
SMILESCOc1c([N+](=O)[O-])cc2oc(=O)ccc2c1OC
InChIInChI=1S/C11H9NO6/c1-16-10-6-3-4-9(13)18-8(6)5-7(12(14)15)11(10)17-2/h3-5H,1-2H3
InChIKeyVRRQGARFWKJIEN-UHFFFAOYSA-N
XLogP1.72
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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 5,6-dimethoxy-7-nitrochromen-2-one?
The IUPAC name of 5,6-dimethoxy-7-nitrochromen-2-one (CID 138963183) is 5,6-dimethoxy-7-nitrochromen-2-one.
What is the SMILES notation for 5,6-dimethoxy-7-nitrochromen-2-one?
The canonical SMILES for 5,6-dimethoxy-7-nitrochromen-2-one is COc1c([N+](=O)[O-])cc2oc(=O)ccc2c1OC.
What is the InChIKey of 5,6-dimethoxy-7-nitrochromen-2-one?
The InChIKey is VRRQGARFWKJIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO6/c1-16-10-6-3-4-9(13)18-8(6)5-7(12(14)15)11(10)17-2/h3-5H,1-2H3.
What are the key properties of 5,6-dimethoxy-7-nitrochromen-2-one?
5,6-dimethoxy-7-nitrochromen-2-one has a molecular weight of 251.19 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-7-nitrochromen-2-one is sourced from PubChem (CID 138963183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).