ethyl 5-hydroxy-6-nitro-4-oxo-8-propylchromene-2-carboxylate

C15H15NO7 — CID 2801552

IUPACethyl 5-hydroxy-6-nitro-4-oxo-8-propylchromene-2-carboxylate
SMILESCCCc1cc([N+](=O)[O-])c(O)c2c(=O)cc(C(=O)OCC)oc12
InChIInChI=1S/C15H15NO7/c1-3-5-8-6-9(16(20)21)13(18)12-10(17)7-11(23-14(8)12)15(19)22-4-2/h6-7,18H,3-5H2,1-2H3
InChIKeyBZDOLPWPMDFJKS-UHFFFAOYSA-N
MW321.29 g/mol
LogP2.54
Rot. Bonds5

About ethyl 5-hydroxy-6-nitro-4-oxo-8-propylchromene-2-carboxylate

ethyl 5-hydroxy-6-nitro-4-oxo-8-propylchromene-2-carboxylate (PubChem CID 2801552) has the molecular formula C15H15NO7 and a molecular weight of 321.29 g/mol. Its IUPAC name is ethyl 5-hydroxy-6-nitro-4-oxo-8-propylchromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-6-nitro-4-oxo-8-propylchromene-2-carboxylate
PubChem CID2801552
Molecular FormulaC15H15NO7
Molecular Weight321.29 g/mol
Exact Mass321.08
IUPAC Nameethyl 5-hydroxy-6-nitro-4-oxo-8-propylchromene-2-carboxylate
SMILESCCCc1cc([N+](=O)[O-])c(O)c2c(=O)cc(C(=O)OCC)oc12
InChIInChI=1S/C15H15NO7/c1-3-5-8-6-9(16(20)21)13(18)12-10(17)7-11(23-14(8)12)15(19)22-4-2/h6-7,18H,3-5H2,1-2H3
InChIKeyBZDOLPWPMDFJKS-UHFFFAOYSA-N
XLogP2.54
TPSA119.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 52.54
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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-6-nitro-4-oxo-8-propylchromene-2-carboxylate?
The IUPAC name of ethyl 5-hydroxy-6-nitro-4-oxo-8-propylchromene-2-carboxylate (CID 2801552) is ethyl 5-hydroxy-6-nitro-4-oxo-8-propylchromene-2-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-6-nitro-4-oxo-8-propylchromene-2-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-6-nitro-4-oxo-8-propylchromene-2-carboxylate is CCCc1cc([N+](=O)[O-])c(O)c2c(=O)cc(C(=O)OCC)oc12.
What is the InChIKey of ethyl 5-hydroxy-6-nitro-4-oxo-8-propylchromene-2-carboxylate?
The InChIKey is BZDOLPWPMDFJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO7/c1-3-5-8-6-9(16(20)21)13(18)12-10(17)7-11(23-14(8)12)15(19)22-4-2/h6-7,18H,3-5H2,1-2H3.
What are the key properties of ethyl 5-hydroxy-6-nitro-4-oxo-8-propylchromene-2-carboxylate?
ethyl 5-hydroxy-6-nitro-4-oxo-8-propylchromene-2-carboxylate has a molecular weight of 321.29 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-6-nitro-4-oxo-8-propylchromene-2-carboxylate is sourced from PubChem (CID 2801552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).