(3-nitro-2-oxochromen-6-yl) acetate

C11H7NO6 — CID 10014936

IUPAC(3-nitro-2-oxochromen-6-yl) acetate
SMILESCC(=O)Oc1ccc2oc(=O)c([N+](=O)[O-])cc2c1
InChIInChI=1S/C11H7NO6/c1-6(13)17-8-2-3-10-7(4-8)5-9(12(15)16)11(14)18-10/h2-5H,1H3
InChIKeyVXRBVAQHVQZSFB-UHFFFAOYSA-N
MW249.18 g/mol
LogP1.63
Rot. Bonds2

About (3-nitro-2-oxochromen-6-yl) acetate

(3-nitro-2-oxochromen-6-yl) acetate (PubChem CID 10014936) has the molecular formula C11H7NO6 and a molecular weight of 249.18 g/mol. Its IUPAC name is (3-nitro-2-oxochromen-6-yl) acetate.

Molecular Properties

Compound Name(3-nitro-2-oxochromen-6-yl) acetate
PubChem CID10014936
Molecular FormulaC11H7NO6
Molecular Weight249.18 g/mol
Exact Mass249.03
IUPAC Name(3-nitro-2-oxochromen-6-yl) acetate
SMILESCC(=O)Oc1ccc2oc(=O)c([N+](=O)[O-])cc2c1
InChIInChI=1S/C11H7NO6/c1-6(13)17-8-2-3-10-7(4-8)5-9(12(15)16)11(14)18-10/h2-5H,1H3
InChIKeyVXRBVAQHVQZSFB-UHFFFAOYSA-N
XLogP1.63
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 51.63
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-nitro-2-oxochromen-6-yl) acetate?
The IUPAC name of (3-nitro-2-oxochromen-6-yl) acetate (CID 10014936) is (3-nitro-2-oxochromen-6-yl) acetate.
What is the SMILES notation for (3-nitro-2-oxochromen-6-yl) acetate?
The canonical SMILES for (3-nitro-2-oxochromen-6-yl) acetate is CC(=O)Oc1ccc2oc(=O)c([N+](=O)[O-])cc2c1.
What is the InChIKey of (3-nitro-2-oxochromen-6-yl) acetate?
The InChIKey is VXRBVAQHVQZSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO6/c1-6(13)17-8-2-3-10-7(4-8)5-9(12(15)16)11(14)18-10/h2-5H,1H3.
What are the key properties of (3-nitro-2-oxochromen-6-yl) acetate?
(3-nitro-2-oxochromen-6-yl) acetate has a molecular weight of 249.18 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitro-2-oxochromen-6-yl) acetate is sourced from PubChem (CID 10014936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).