4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoate

C21H12N3O4- — CID 44629541

IUPAC4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoate
SMILESO=C([O-])c1ccc(-c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C21H13N3O4/c25-21(26)14-8-6-13(7-9-14)18-12-16-4-2-10-22-19(16)20(23-18)15-3-1-5-17(11-15)24(27)28/h1-12H,(H,25,26)/p-1
InChIKeyQTNUWEKKZHSUQO-UHFFFAOYSA-M
MW370.34 g/mol
LogP3.24
Rot. Bonds4

About 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoate

4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoate (PubChem CID 44629541) has the molecular formula C21H12N3O4- and a molecular weight of 370.34 g/mol. Its IUPAC name is 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoate.

Molecular Properties

Compound Name4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoate
PubChem CID44629541
Molecular FormulaC21H12N3O4-
Molecular Weight370.34 g/mol
Exact Mass370.08
IUPAC Name4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoate
SMILESO=C([O-])c1ccc(-c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C21H13N3O4/c25-21(26)14-8-6-13(7-9-14)18-12-16-4-2-10-22-19(16)20(23-18)15-3-1-5-17(11-15)24(27)28/h1-12H,(H,25,26)/p-1
InChIKeyQTNUWEKKZHSUQO-UHFFFAOYSA-M
XLogP3.24
TPSA109.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoate?
The IUPAC name of 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoate (CID 44629541) is 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoate.
What is the SMILES notation for 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoate?
The canonical SMILES for 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoate is O=C([O-])c1ccc(-c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoate?
The InChIKey is QTNUWEKKZHSUQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H13N3O4/c25-21(26)14-8-6-13(7-9-14)18-12-16-4-2-10-22-19(16)20(23-18)15-3-1-5-17(11-15)24(27)28/h1-12H,(H,25,26)/p-1.
What are the key properties of 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoate?
4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoate has a molecular weight of 370.34 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoate is sourced from PubChem (CID 44629541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).