1-ethyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid

C15H11N3O5 — CID 142621097

IUPAC1-ethyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])c3cccnc3c21
InChIInChI=1S/C15H11N3O5/c1-2-17-7-10(15(20)21)14(19)9-6-11(18(22)23)8-4-3-5-16-12(8)13(9)17/h3-7H,2H2,1H3,(H,20,21)
InChIKeyOCOZXXKNJYNBCU-UHFFFAOYSA-N
MW313.27 g/mol
LogP2.18
Rot. Bonds3

About 1-ethyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid

1-ethyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid (PubChem CID 142621097) has the molecular formula C15H11N3O5 and a molecular weight of 313.27 g/mol. Its IUPAC name is 1-ethyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid
PubChem CID142621097
Molecular FormulaC15H11N3O5
Molecular Weight313.27 g/mol
Exact Mass313.07
IUPAC Name1-ethyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])c3cccnc3c21
InChIInChI=1S/C15H11N3O5/c1-2-17-7-10(15(20)21)14(19)9-6-11(18(22)23)8-4-3-5-16-12(8)13(9)17/h3-7H,2H2,1H3,(H,20,21)
InChIKeyOCOZXXKNJYNBCU-UHFFFAOYSA-N
XLogP2.18
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid?
The IUPAC name of 1-ethyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid (CID 142621097) is 1-ethyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])c3cccnc3c21.
What is the InChIKey of 1-ethyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid?
The InChIKey is OCOZXXKNJYNBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O5/c1-2-17-7-10(15(20)21)14(19)9-6-11(18(22)23)8-4-3-5-16-12(8)13(9)17/h3-7H,2H2,1H3,(H,20,21).
What are the key properties of 1-ethyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid?
1-ethyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid has a molecular weight of 313.27 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid is sourced from PubChem (CID 142621097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).