ethyl 7-hydroxy-6-nitro-4-oxochromene-2-carboxylate

C12H9NO7 — CID 5378077

IUPACethyl 7-hydroxy-6-nitro-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2cc([N+](=O)[O-])c(O)cc2o1
InChIInChI=1S/C12H9NO7/c1-2-19-12(16)11-4-8(14)6-3-7(13(17)18)9(15)5-10(6)20-11/h3-5,15H,2H2,1H3
InChIKeyJHIBAEGPWZJAPP-UHFFFAOYSA-N
MW279.20 g/mol
LogP1.58
Rot. Bonds3

About ethyl 7-hydroxy-6-nitro-4-oxochromene-2-carboxylate

ethyl 7-hydroxy-6-nitro-4-oxochromene-2-carboxylate (PubChem CID 5378077) has the molecular formula C12H9NO7 and a molecular weight of 279.20 g/mol. Its IUPAC name is ethyl 7-hydroxy-6-nitro-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-hydroxy-6-nitro-4-oxochromene-2-carboxylate
PubChem CID5378077
Molecular FormulaC12H9NO7
Molecular Weight279.20 g/mol
Exact Mass279.04
IUPAC Nameethyl 7-hydroxy-6-nitro-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2cc([N+](=O)[O-])c(O)cc2o1
InChIInChI=1S/C12H9NO7/c1-2-19-12(16)11-4-8(14)6-3-7(13(17)18)9(15)5-10(6)20-11/h3-5,15H,2H2,1H3
InChIKeyJHIBAEGPWZJAPP-UHFFFAOYSA-N
XLogP1.58
TPSA119.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.20
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-amino-7-hydroxy-4-oxochromene-2-carboxylate
CID 5377214
ethyl 6-fluoro-8-nitro-4-oxochromene-2-carboxylate
CID 71734867
ethyl 7-hydroxy-4-oxochromene-2-carboxylate
CID 5376802
ethyl 7-ethyl-4-oxochromene-2-carboxylate
CID 22924455
ethyl 7-iodo-4-oxochromene-2-carboxylate
CID 119089265
ethyl 7-hydroxy-4-oxochromene-2-carboxylate;7-hydroxy-2-(hydroxymethyl)chromen-4-one
CID 160975514
ethyl 6-bromo-7-formyl-4-oxochromene-2-carboxylate
CID 156537403
ethyl 8-bromo-7-hydroxy-4-oxochromene-2-carboxylate
CID 628562
(2-nitrophenyl)methyl 4-oxochromene-2-carboxylate
CID 7968421
ethyl 6-[5-(2-ethoxycarbonyl-4-oxochromen-6-yl)oxypentoxy]-4-oxochromene-2-carboxylate
CID 154133959
ethyl 5-bromo-4-nitro-1-benzofuran-2-carboxylate
CID 134125489
6-hydroxy-4-methyl-7-nitrochromen-2-one
CID 10987809

Frequently Asked Questions

What is the IUPAC name of ethyl 7-hydroxy-6-nitro-4-oxochromene-2-carboxylate?
The IUPAC name of ethyl 7-hydroxy-6-nitro-4-oxochromene-2-carboxylate (CID 5378077) is ethyl 7-hydroxy-6-nitro-4-oxochromene-2-carboxylate.
What is the SMILES notation for ethyl 7-hydroxy-6-nitro-4-oxochromene-2-carboxylate?
The canonical SMILES for ethyl 7-hydroxy-6-nitro-4-oxochromene-2-carboxylate is CCOC(=O)c1cc(=O)c2cc([N+](=O)[O-])c(O)cc2o1.
What is the InChIKey of ethyl 7-hydroxy-6-nitro-4-oxochromene-2-carboxylate?
The InChIKey is JHIBAEGPWZJAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO7/c1-2-19-12(16)11-4-8(14)6-3-7(13(17)18)9(15)5-10(6)20-11/h3-5,15H,2H2,1H3.
What are the key properties of ethyl 7-hydroxy-6-nitro-4-oxochromene-2-carboxylate?
ethyl 7-hydroxy-6-nitro-4-oxochromene-2-carboxylate has a molecular weight of 279.20 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-hydroxy-6-nitro-4-oxochromene-2-carboxylate is sourced from PubChem (CID 5378077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).