ethyl 10-hydroxy-7-nitro-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate

C15H12N3O6+ — CID 142621096

IUPACethyl 10-hydroxy-7-nitro-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(ccc3c([N+](=O)[O-])cc[n+](O)c32)c1=O
InChIInChI=1S/C15H11N3O6/c1-2-24-15(20)10-7-16-12-9(14(10)19)4-3-8-11(18(22)23)5-6-17(21)13(8)12/h3-7H,2H2,1H3,(H-,16,19,20,21)/p+1
InChIKeyUWLDUPGOUGFXRD-UHFFFAOYSA-O
MW330.28 g/mol
LogP1.29
Rot. Bonds3

About ethyl 10-hydroxy-7-nitro-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate

ethyl 10-hydroxy-7-nitro-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate (PubChem CID 142621096) has the molecular formula C15H12N3O6+ and a molecular weight of 330.28 g/mol. Its IUPAC name is ethyl 10-hydroxy-7-nitro-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 10-hydroxy-7-nitro-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate
PubChem CID142621096
Molecular FormulaC15H12N3O6+
Molecular Weight330.28 g/mol
Exact Mass330.07
IUPAC Nameethyl 10-hydroxy-7-nitro-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(ccc3c([N+](=O)[O-])cc[n+](O)c32)c1=O
InChIInChI=1S/C15H11N3O6/c1-2-24-15(20)10-7-16-12-9(14(10)19)4-3-8-11(18(22)23)5-6-17(21)13(8)12/h3-7H,2H2,1H3,(H-,16,19,20,21)/p+1
InChIKeyUWLDUPGOUGFXRD-UHFFFAOYSA-O
XLogP1.29
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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ethane;ethyl 8-(hydroxymethyl)-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 143454813
ethyl 6-bromo-8-chloro-4-oxo-1H-quinoline-3-carboxylate
CID 2797073
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CID 2985503

Frequently Asked Questions

What is the IUPAC name of ethyl 10-hydroxy-7-nitro-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate?
The IUPAC name of ethyl 10-hydroxy-7-nitro-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate (CID 142621096) is ethyl 10-hydroxy-7-nitro-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate.
What is the SMILES notation for ethyl 10-hydroxy-7-nitro-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate?
The canonical SMILES for ethyl 10-hydroxy-7-nitro-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate is CCOC(=O)c1c[nH]c2c(ccc3c([N+](=O)[O-])cc[n+](O)c32)c1=O.
What is the InChIKey of ethyl 10-hydroxy-7-nitro-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate?
The InChIKey is UWLDUPGOUGFXRD-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H11N3O6/c1-2-24-15(20)10-7-16-12-9(14(10)19)4-3-8-11(18(22)23)5-6-17(21)13(8)12/h3-7H,2H2,1H3,(H-,16,19,20,21)/p+1.
What are the key properties of ethyl 10-hydroxy-7-nitro-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate?
ethyl 10-hydroxy-7-nitro-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate has a molecular weight of 330.28 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-hydroxy-7-nitro-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate is sourced from PubChem (CID 142621096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).