6-(2-hydroxyethyl)-5-nitrochromen-2-one

C11H9NO5 — CID 59776451

IUPAC6-(2-hydroxyethyl)-5-nitrochromen-2-one
SMILESO=c1ccc2c([N+](=O)[O-])c(CCO)ccc2o1
InChIInChI=1S/C11H9NO5/c13-6-5-7-1-3-9-8(11(7)12(15)16)2-4-10(14)17-9/h1-4,13H,5-6H2
InChIKeyCMULKBXTIKQIHV-UHFFFAOYSA-N
MW235.19 g/mol
LogP1.24
Rot. Bonds3

About 6-(2-hydroxyethyl)-5-nitrochromen-2-one

6-(2-hydroxyethyl)-5-nitrochromen-2-one (PubChem CID 59776451) has the molecular formula C11H9NO5 and a molecular weight of 235.19 g/mol. Its IUPAC name is 6-(2-hydroxyethyl)-5-nitrochromen-2-one.

Molecular Properties

Compound Name6-(2-hydroxyethyl)-5-nitrochromen-2-one
PubChem CID59776451
Molecular FormulaC11H9NO5
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Name6-(2-hydroxyethyl)-5-nitrochromen-2-one
SMILESO=c1ccc2c([N+](=O)[O-])c(CCO)ccc2o1
InChIInChI=1S/C11H9NO5/c13-6-5-7-1-3-9-8(11(7)12(15)16)2-4-10(14)17-9/h1-4,13H,5-6H2
InChIKeyCMULKBXTIKQIHV-UHFFFAOYSA-N
XLogP1.24
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-(2-hydroxyethyl)-5-nitrochromen-2-one?
The IUPAC name of 6-(2-hydroxyethyl)-5-nitrochromen-2-one (CID 59776451) is 6-(2-hydroxyethyl)-5-nitrochromen-2-one.
What is the SMILES notation for 6-(2-hydroxyethyl)-5-nitrochromen-2-one?
The canonical SMILES for 6-(2-hydroxyethyl)-5-nitrochromen-2-one is O=c1ccc2c([N+](=O)[O-])c(CCO)ccc2o1.
What is the InChIKey of 6-(2-hydroxyethyl)-5-nitrochromen-2-one?
The InChIKey is CMULKBXTIKQIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c13-6-5-7-1-3-9-8(11(7)12(15)16)2-4-10(14)17-9/h1-4,13H,5-6H2.
What are the key properties of 6-(2-hydroxyethyl)-5-nitrochromen-2-one?
6-(2-hydroxyethyl)-5-nitrochromen-2-one has a molecular weight of 235.19 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethyl)-5-nitrochromen-2-one is sourced from PubChem (CID 59776451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).