CID 89281854

C13H6BFN2O3S — CID 89281854

IUPAC—
SMILES[B]c1cc2nccc(Oc3ccc([N+](=O)[O-])cc3F)c2s1
InChIInChI=1S/C13H6BFN2O3S/c14-12-6-9-13(21-12)11(3-4-16-9)20-10-2-1-7(17(18)19)5-8(10)15/h1-6H
InChIKeyCHXQZGFJUGYVLS-UHFFFAOYSA-N
MW300.08 g/mol
LogP2.93
Rot. Bonds3

About CID 89281854

CID 89281854 (PubChem CID 89281854) has the molecular formula C13H6BFN2O3S and a molecular weight of 300.08 g/mol.

Molecular Properties

Compound NameCID 89281854
PubChem CID89281854
Molecular FormulaC13H6BFN2O3S
Molecular Weight300.08 g/mol
Exact Mass300.02
IUPAC Name—
SMILES[B]c1cc2nccc(Oc3ccc([N+](=O)[O-])cc3F)c2s1
InChIInChI=1S/C13H6BFN2O3S/c14-12-6-9-13(21-12)11(3-4-16-9)20-10-2-1-7(17(18)19)5-8(10)15/h1-6H
InChIKeyCHXQZGFJUGYVLS-UHFFFAOYSA-N
XLogP2.93
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.08
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine
CID 59424521
2-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]ethanol
CID 69341594
ethane;7-(2-fluoro-4-nitrophenoxy)-2-methylsulfanylthieno[3,2-b]pyridine
CID 143171687
7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine-2-carboxylic acid
CID 59424536
7-(2-fluoro-4-nitrophenoxy)-2-(5-methyl-2-pyridinyl)thieno[3,2-b]pyridine
CID 174676619
7-(2-fluoro-4-nitrophenoxy)-N,N',N'-trimethylthieno[3,2-b]pyridine-2-carbohydrazide
CID 58790384
[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 59424552
2-[3,4-bis(3-chloropropoxy)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine
CID 66649121
2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-4,5-dihydroimidazol-1-yl]-N,N-dimethylethanamine
CID 71228245
4-(2-fluoro-4-nitrophenoxy)-6,7-dimethylquinoline
CID 134392084
6-chloro-4-(2-fluoro-4-nitrophenoxy)-1,7-naphthyridine
CID 156871736
tert-butyl 4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59457665

Frequently Asked Questions

What is the IUPAC name of CID 89281854?
The IUPAC name of CID 89281854 (CID 89281854) is not available.
What is the SMILES notation for CID 89281854?
The canonical SMILES for CID 89281854 is [B]c1cc2nccc(Oc3ccc([N+](=O)[O-])cc3F)c2s1.
What is the InChIKey of CID 89281854?
The InChIKey is CHXQZGFJUGYVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BFN2O3S/c14-12-6-9-13(21-12)11(3-4-16-9)20-10-2-1-7(17(18)19)5-8(10)15/h1-6H.
What are the key properties of CID 89281854?
CID 89281854 has a molecular weight of 300.08 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89281854 is sourced from PubChem (CID 89281854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).