2-(1,2-benzoxazol-3-yl)-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone

C17H14N4O4 — CID 75472817

IUPAC2-(1,2-benzoxazol-3-yl)-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCc2ncc([N+](=O)[O-])cc2C1
InChIInChI=1S/C17H14N4O4/c22-17(8-15-13-3-1-2-4-16(13)25-19-15)20-6-5-14-11(10-20)7-12(9-18-14)21(23)24/h1-4,7,9H,5-6,8,10H2
InChIKeyLRLHHIAWEXTJTC-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.26
Rot. Bonds3

About 2-(1,2-benzoxazol-3-yl)-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone

2-(1,2-benzoxazol-3-yl)-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone (PubChem CID 75472817) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone
PubChem CID75472817
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name2-(1,2-benzoxazol-3-yl)-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCc2ncc([N+](=O)[O-])cc2C1
InChIInChI=1S/C17H14N4O4/c22-17(8-15-13-3-1-2-4-16(13)25-19-15)20-6-5-14-11(10-20)7-12(9-18-14)21(23)24/h1-4,7,9H,5-6,8,10H2
InChIKeyLRLHHIAWEXTJTC-UHFFFAOYSA-N
XLogP2.26
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.26
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 2-(1,2-benzoxazol-3-yl)-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone (CID 75472817) is 2-(1,2-benzoxazol-3-yl)-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone is O=C(Cc1noc2ccccc12)N1CCc2ncc([N+](=O)[O-])cc2C1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone?
The InChIKey is LRLHHIAWEXTJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c22-17(8-15-13-3-1-2-4-16(13)25-19-15)20-6-5-14-11(10-20)7-12(9-18-14)21(23)24/h1-4,7,9H,5-6,8,10H2.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone?
2-(1,2-benzoxazol-3-yl)-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone has a molecular weight of 338.32 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone is sourced from PubChem (CID 75472817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).