ethyl 5,7-dihydroxy-3-(3-nitrophenyl)-4-oxochromene-2-carboxylate

C18H13NO8 — CID 15956535

IUPACethyl 5,7-dihydroxy-3-(3-nitrophenyl)-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1oc2cc(O)cc(O)c2c(=O)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H13NO8/c1-2-26-18(23)17-14(9-4-3-5-10(6-9)19(24)25)16(22)15-12(21)7-11(20)8-13(15)27-17/h3-8,20-21H,2H2,1H3
InChIKeyDWSYGPGMZKNMFX-UHFFFAOYSA-N
MW371.30 g/mol
LogP2.96
Rot. Bonds4

About ethyl 5,7-dihydroxy-3-(3-nitrophenyl)-4-oxochromene-2-carboxylate

ethyl 5,7-dihydroxy-3-(3-nitrophenyl)-4-oxochromene-2-carboxylate (PubChem CID 15956535) has the molecular formula C18H13NO8 and a molecular weight of 371.30 g/mol. Its IUPAC name is ethyl 5,7-dihydroxy-3-(3-nitrophenyl)-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,7-dihydroxy-3-(3-nitrophenyl)-4-oxochromene-2-carboxylate
PubChem CID15956535
Molecular FormulaC18H13NO8
Molecular Weight371.30 g/mol
Exact Mass371.06
IUPAC Nameethyl 5,7-dihydroxy-3-(3-nitrophenyl)-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1oc2cc(O)cc(O)c2c(=O)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H13NO8/c1-2-26-18(23)17-14(9-4-3-5-10(6-9)19(24)25)16(22)15-12(21)7-11(20)8-13(15)27-17/h3-8,20-21H,2H2,1H3
InChIKeyDWSYGPGMZKNMFX-UHFFFAOYSA-N
XLogP2.96
TPSA140.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 5,7-dihydroxy-3-(3-nitrophenyl)-4-oxochromene-2-carboxylate?
The IUPAC name of ethyl 5,7-dihydroxy-3-(3-nitrophenyl)-4-oxochromene-2-carboxylate (CID 15956535) is ethyl 5,7-dihydroxy-3-(3-nitrophenyl)-4-oxochromene-2-carboxylate.
What is the SMILES notation for ethyl 5,7-dihydroxy-3-(3-nitrophenyl)-4-oxochromene-2-carboxylate?
The canonical SMILES for ethyl 5,7-dihydroxy-3-(3-nitrophenyl)-4-oxochromene-2-carboxylate is CCOC(=O)c1oc2cc(O)cc(O)c2c(=O)c1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 5,7-dihydroxy-3-(3-nitrophenyl)-4-oxochromene-2-carboxylate?
The InChIKey is DWSYGPGMZKNMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO8/c1-2-26-18(23)17-14(9-4-3-5-10(6-9)19(24)25)16(22)15-12(21)7-11(20)8-13(15)27-17/h3-8,20-21H,2H2,1H3.
What are the key properties of ethyl 5,7-dihydroxy-3-(3-nitrophenyl)-4-oxochromene-2-carboxylate?
ethyl 5,7-dihydroxy-3-(3-nitrophenyl)-4-oxochromene-2-carboxylate has a molecular weight of 371.30 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,7-dihydroxy-3-(3-nitrophenyl)-4-oxochromene-2-carboxylate is sourced from PubChem (CID 15956535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).