7-chloro-6-fluoro-1-(2-methylbut-3-yn-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid

C14H10ClFN2O3 — CID 19605876

IUPAC7-chloro-6-fluoro-1-(2-methylbut-3-yn-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESC#CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(Cl)nc21
InChIInChI=1S/C14H10ClFN2O3/c1-4-14(2,3)18-6-8(13(20)21)10(19)7-5-9(16)11(15)17-12(7)18/h1,5-6H,2-3H3,(H,20,21)
InChIKeyZCSABKWIUATTRK-UHFFFAOYSA-N
MW308.70 g/mol
LogP2.26
Rot. Bonds2

About 7-chloro-6-fluoro-1-(2-methylbut-3-yn-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid

7-chloro-6-fluoro-1-(2-methylbut-3-yn-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 19605876) has the molecular formula C14H10ClFN2O3 and a molecular weight of 308.70 g/mol. Its IUPAC name is 7-chloro-6-fluoro-1-(2-methylbut-3-yn-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-chloro-6-fluoro-1-(2-methylbut-3-yn-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID19605876
Molecular FormulaC14H10ClFN2O3
Molecular Weight308.70 g/mol
Exact Mass308.04
IUPAC Name7-chloro-6-fluoro-1-(2-methylbut-3-yn-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESC#CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(Cl)nc21
InChIInChI=1S/C14H10ClFN2O3/c1-4-14(2,3)18-6-8(13(20)21)10(19)7-5-9(16)11(15)17-12(7)18/h1,5-6H,2-3H3,(H,20,21)
InChIKeyZCSABKWIUATTRK-UHFFFAOYSA-N
XLogP2.26
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.70
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-fluoro-1-(2-methylbut-3-yn-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 7-chloro-6-fluoro-1-(2-methylbut-3-yn-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 19605876) is 7-chloro-6-fluoro-1-(2-methylbut-3-yn-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 7-chloro-6-fluoro-1-(2-methylbut-3-yn-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 7-chloro-6-fluoro-1-(2-methylbut-3-yn-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid is C#CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(Cl)nc21.
What is the InChIKey of 7-chloro-6-fluoro-1-(2-methylbut-3-yn-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is ZCSABKWIUATTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O3/c1-4-14(2,3)18-6-8(13(20)21)10(19)7-5-9(16)11(15)17-12(7)18/h1,5-6H,2-3H3,(H,20,21).
What are the key properties of 7-chloro-6-fluoro-1-(2-methylbut-3-yn-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
7-chloro-6-fluoro-1-(2-methylbut-3-yn-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 308.70 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-fluoro-1-(2-methylbut-3-yn-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 19605876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).