CID 68890208

C9H6FN3O3 — CID 68890208

IUPAC—
SMILESO=C(O)c1coc2c(F)cccc12.[N-]=[N+]=N
InChIInChI=1S/C9H5FO3.HN3/c10-7-3-1-2-5-6(9(11)12)4-13-8(5)7;1-3-2/h1-4H,(H,11,12);1H
InChIKeyHCJIJABUVKDCDU-UHFFFAOYSA-N
MW223.16 g/mol
LogP3.15
Rot. Bonds1

About CID 68890208

CID 68890208 (PubChem CID 68890208) has the molecular formula C9H6FN3O3 and a molecular weight of 223.16 g/mol.

Molecular Properties

Compound NameCID 68890208
PubChem CID68890208
Molecular FormulaC9H6FN3O3
Molecular Weight223.16 g/mol
Exact Mass223.04
IUPAC Name—
SMILESO=C(O)c1coc2c(F)cccc12.[N-]=[N+]=N
InChIInChI=1S/C9H5FO3.HN3/c10-7-3-1-2-5-6(9(11)12)4-13-8(5)7;1-3-2/h1-4H,(H,11,12);1H
InChIKeyHCJIJABUVKDCDU-UHFFFAOYSA-N
XLogP3.15
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.16
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

7-fluoro-1-benzofuran-3-carbonyl azide
CID 23599396
7-(aminomethyl)-1-benzofuran-3-carboxylic acid
CID 84771746
2-(7-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid
CID 117123001
3-methyl-1-benzofuran-7-carboxylic acid
CID 15643781
7-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxylic acid
CID 169234893
2-oxofuro[2,3-c]chromene-6-carboxylic acid
CID 91292687
phthalic acid azide
CID 70600038
8-hydroxy-1-oxoisochromene-4-carboxylic acid
CID 5375809
7-fluoro-1H-indole-3-carboxylic acid
CID 28806320
7-fluoro-1-benzofuran-2-carboxylic acid
CID 22244304
8-fluoro-4-hydroxynaphthalene-1-carboxylic acid
CID 115024417
3-fluoro-2-(fluoromethyl)benzoic acid
CID 68731679

Frequently Asked Questions

What is the IUPAC name of CID 68890208?
The IUPAC name of CID 68890208 (CID 68890208) is not available.
What is the SMILES notation for CID 68890208?
The canonical SMILES for CID 68890208 is O=C(O)c1coc2c(F)cccc12.[N-]=[N+]=N.
What is the InChIKey of CID 68890208?
The InChIKey is HCJIJABUVKDCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FO3.HN3/c10-7-3-1-2-5-6(9(11)12)4-13-8(5)7;1-3-2/h1-4H,(H,11,12);1H.
What are the key properties of CID 68890208?
CID 68890208 has a molecular weight of 223.16 g/mol, XLogP of 3.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68890208 is sourced from PubChem (CID 68890208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).