(4-methyl-5,7-dinitro-2-oxochromen-6-yl) acetate

C12H8N2O8 — CID 11162610

IUPAC(4-methyl-5,7-dinitro-2-oxochromen-6-yl) acetate
SMILESCC(=O)Oc1c([N+](=O)[O-])cc2oc(=O)cc(C)c2c1[N+](=O)[O-]
InChIInChI=1S/C12H8N2O8/c1-5-3-9(16)22-8-4-7(13(17)18)12(21-6(2)15)11(10(5)8)14(19)20/h3-4H,1-2H3
InChIKeyBIXVCXGWVAGTGF-UHFFFAOYSA-N
MW308.20 g/mol
LogP1.84
Rot. Bonds3

About (4-methyl-5,7-dinitro-2-oxochromen-6-yl) acetate

(4-methyl-5,7-dinitro-2-oxochromen-6-yl) acetate (PubChem CID 11162610) has the molecular formula C12H8N2O8 and a molecular weight of 308.20 g/mol. Its IUPAC name is (4-methyl-5,7-dinitro-2-oxochromen-6-yl) acetate.

Molecular Properties

Compound Name(4-methyl-5,7-dinitro-2-oxochromen-6-yl) acetate
PubChem CID11162610
Molecular FormulaC12H8N2O8
Molecular Weight308.20 g/mol
Exact Mass308.03
IUPAC Name(4-methyl-5,7-dinitro-2-oxochromen-6-yl) acetate
SMILESCC(=O)Oc1c([N+](=O)[O-])cc2oc(=O)cc(C)c2c1[N+](=O)[O-]
InChIInChI=1S/C12H8N2O8/c1-5-3-9(16)22-8-4-7(13(17)18)12(21-6(2)15)11(10(5)8)14(19)20/h3-4H,1-2H3
InChIKeyBIXVCXGWVAGTGF-UHFFFAOYSA-N
XLogP1.84
TPSA142.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (4-methyl-5,7-dinitro-2-oxochromen-6-yl) acetate?
The IUPAC name of (4-methyl-5,7-dinitro-2-oxochromen-6-yl) acetate (CID 11162610) is (4-methyl-5,7-dinitro-2-oxochromen-6-yl) acetate.
What is the SMILES notation for (4-methyl-5,7-dinitro-2-oxochromen-6-yl) acetate?
The canonical SMILES for (4-methyl-5,7-dinitro-2-oxochromen-6-yl) acetate is CC(=O)Oc1c([N+](=O)[O-])cc2oc(=O)cc(C)c2c1[N+](=O)[O-].
What is the InChIKey of (4-methyl-5,7-dinitro-2-oxochromen-6-yl) acetate?
The InChIKey is BIXVCXGWVAGTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O8/c1-5-3-9(16)22-8-4-7(13(17)18)12(21-6(2)15)11(10(5)8)14(19)20/h3-4H,1-2H3.
What are the key properties of (4-methyl-5,7-dinitro-2-oxochromen-6-yl) acetate?
(4-methyl-5,7-dinitro-2-oxochromen-6-yl) acetate has a molecular weight of 308.20 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-5,7-dinitro-2-oxochromen-6-yl) acetate is sourced from PubChem (CID 11162610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).