4-ethoxy-3-nitrochromen-2-one

C11H9NO5 — CID 767060

IUPAC4-ethoxy-3-nitrochromen-2-one
SMILESCCOc1c([N+](=O)[O-])c(=O)oc2ccccc12
InChIInChI=1S/C11H9NO5/c1-2-16-10-7-5-3-4-6-8(7)17-11(13)9(10)12(14)15/h3-6H,2H2,1H3
InChIKeyQVXLOOZQQZPRCI-UHFFFAOYSA-N
MW235.19 g/mol
LogP2.10
Rot. Bonds3

About 4-ethoxy-3-nitrochromen-2-one

4-ethoxy-3-nitrochromen-2-one (PubChem CID 767060) has the molecular formula C11H9NO5 and a molecular weight of 235.19 g/mol. Its IUPAC name is 4-ethoxy-3-nitrochromen-2-one.

Molecular Properties

Compound Name4-ethoxy-3-nitrochromen-2-one
PubChem CID767060
Molecular FormulaC11H9NO5
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Name4-ethoxy-3-nitrochromen-2-one
SMILESCCOc1c([N+](=O)[O-])c(=O)oc2ccccc12
InChIInChI=1S/C11H9NO5/c1-2-16-10-7-5-3-4-6-8(7)17-11(13)9(10)12(14)15/h3-6H,2H2,1H3
InChIKeyQVXLOOZQQZPRCI-UHFFFAOYSA-N
XLogP2.10
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 52.10
H-Bond Donors ≤ 50
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 4-ethoxy-3-nitrochromen-2-one?
The IUPAC name of 4-ethoxy-3-nitrochromen-2-one (CID 767060) is 4-ethoxy-3-nitrochromen-2-one.
What is the SMILES notation for 4-ethoxy-3-nitrochromen-2-one?
The canonical SMILES for 4-ethoxy-3-nitrochromen-2-one is CCOc1c([N+](=O)[O-])c(=O)oc2ccccc12.
What is the InChIKey of 4-ethoxy-3-nitrochromen-2-one?
The InChIKey is QVXLOOZQQZPRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c1-2-16-10-7-5-3-4-6-8(7)17-11(13)9(10)12(14)15/h3-6H,2H2,1H3.
What are the key properties of 4-ethoxy-3-nitrochromen-2-one?
4-ethoxy-3-nitrochromen-2-one has a molecular weight of 235.19 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-nitrochromen-2-one is sourced from PubChem (CID 767060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).