ethyl 5-nitro-3-oxo-4H-chromene-4-carboxylate

C12H11NO6 — CID 141481878

IUPACethyl 5-nitro-3-oxo-4H-chromene-4-carboxylate
SMILESCCOC(=O)C1C(=O)COc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C12H11NO6/c1-2-18-12(15)11-8(14)6-19-9-5-3-4-7(10(9)11)13(16)17/h3-5,11H,2,6H2,1H3
InChIKeyKCYDFQRKRUUPHM-UHFFFAOYSA-N
MW265.22 g/mol
LogP1.20
Rot. Bonds3

About ethyl 5-nitro-3-oxo-4H-chromene-4-carboxylate

ethyl 5-nitro-3-oxo-4H-chromene-4-carboxylate (PubChem CID 141481878) has the molecular formula C12H11NO6 and a molecular weight of 265.22 g/mol. Its IUPAC name is ethyl 5-nitro-3-oxo-4H-chromene-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-nitro-3-oxo-4H-chromene-4-carboxylate
PubChem CID141481878
Molecular FormulaC12H11NO6
Molecular Weight265.22 g/mol
Exact Mass265.06
IUPAC Nameethyl 5-nitro-3-oxo-4H-chromene-4-carboxylate
SMILESCCOC(=O)C1C(=O)COc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C12H11NO6/c1-2-18-12(15)11-8(14)6-19-9-5-3-4-7(10(9)11)13(16)17/h3-5,11H,2,6H2,1H3
InChIKeyKCYDFQRKRUUPHM-UHFFFAOYSA-N
XLogP1.20
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-nitro-3-oxo-4H-chromene-4-carboxylate?
The IUPAC name of ethyl 5-nitro-3-oxo-4H-chromene-4-carboxylate (CID 141481878) is ethyl 5-nitro-3-oxo-4H-chromene-4-carboxylate.
What is the SMILES notation for ethyl 5-nitro-3-oxo-4H-chromene-4-carboxylate?
The canonical SMILES for ethyl 5-nitro-3-oxo-4H-chromene-4-carboxylate is CCOC(=O)C1C(=O)COc2cccc([N+](=O)[O-])c21.
What is the InChIKey of ethyl 5-nitro-3-oxo-4H-chromene-4-carboxylate?
The InChIKey is KCYDFQRKRUUPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO6/c1-2-18-12(15)11-8(14)6-19-9-5-3-4-7(10(9)11)13(16)17/h3-5,11H,2,6H2,1H3.
What are the key properties of ethyl 5-nitro-3-oxo-4H-chromene-4-carboxylate?
ethyl 5-nitro-3-oxo-4H-chromene-4-carboxylate has a molecular weight of 265.22 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-nitro-3-oxo-4H-chromene-4-carboxylate is sourced from PubChem (CID 141481878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).