3-hydroxypropyl 6-(2-bromoethyl)-4-oxo-1H-1,8-naphthyridine-3-carboxylate

C14H15BrN2O4 — CID 91034936

IUPAC3-hydroxypropyl 6-(2-bromoethyl)-4-oxo-1H-1,8-naphthyridine-3-carboxylate
SMILESO=C(OCCCO)c1c[nH]c2ncc(CCBr)cc2c1=O
InChIInChI=1S/C14H15BrN2O4/c15-3-2-9-6-10-12(19)11(8-17-13(10)16-7-9)14(20)21-5-1-4-18/h6-8,18H,1-5H2,(H,16,17,19)
InChIKeyWRSOIBBXXLJYJP-UHFFFAOYSA-N
MW355.19 g/mol
LogP1.40
Rot. Bonds6

About 3-hydroxypropyl 6-(2-bromoethyl)-4-oxo-1H-1,8-naphthyridine-3-carboxylate

3-hydroxypropyl 6-(2-bromoethyl)-4-oxo-1H-1,8-naphthyridine-3-carboxylate (PubChem CID 91034936) has the molecular formula C14H15BrN2O4 and a molecular weight of 355.19 g/mol. Its IUPAC name is 3-hydroxypropyl 6-(2-bromoethyl)-4-oxo-1H-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Name3-hydroxypropyl 6-(2-bromoethyl)-4-oxo-1H-1,8-naphthyridine-3-carboxylate
PubChem CID91034936
Molecular FormulaC14H15BrN2O4
Molecular Weight355.19 g/mol
Exact Mass354.02
IUPAC Name3-hydroxypropyl 6-(2-bromoethyl)-4-oxo-1H-1,8-naphthyridine-3-carboxylate
SMILESO=C(OCCCO)c1c[nH]c2ncc(CCBr)cc2c1=O
InChIInChI=1S/C14H15BrN2O4/c15-3-2-9-6-10-12(19)11(8-17-13(10)16-7-9)14(20)21-5-1-4-18/h6-8,18H,1-5H2,(H,16,17,19)
InChIKeyWRSOIBBXXLJYJP-UHFFFAOYSA-N
XLogP1.40
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 6-(2-bromoethyl)-4-oxo-1H-1,8-naphthyridine-3-carboxylate?
The IUPAC name of 3-hydroxypropyl 6-(2-bromoethyl)-4-oxo-1H-1,8-naphthyridine-3-carboxylate (CID 91034936) is 3-hydroxypropyl 6-(2-bromoethyl)-4-oxo-1H-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for 3-hydroxypropyl 6-(2-bromoethyl)-4-oxo-1H-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for 3-hydroxypropyl 6-(2-bromoethyl)-4-oxo-1H-1,8-naphthyridine-3-carboxylate is O=C(OCCCO)c1c[nH]c2ncc(CCBr)cc2c1=O.
What is the InChIKey of 3-hydroxypropyl 6-(2-bromoethyl)-4-oxo-1H-1,8-naphthyridine-3-carboxylate?
The InChIKey is WRSOIBBXXLJYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O4/c15-3-2-9-6-10-12(19)11(8-17-13(10)16-7-9)14(20)21-5-1-4-18/h6-8,18H,1-5H2,(H,16,17,19).
What are the key properties of 3-hydroxypropyl 6-(2-bromoethyl)-4-oxo-1H-1,8-naphthyridine-3-carboxylate?
3-hydroxypropyl 6-(2-bromoethyl)-4-oxo-1H-1,8-naphthyridine-3-carboxylate has a molecular weight of 355.19 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 6-(2-bromoethyl)-4-oxo-1H-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 91034936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).