ethane;5-fluoro-6-nitro-1-prop-2-enylindazole

C12H14FN3O2 — CID 177244163

IUPACethane;5-fluoro-6-nitro-1-prop-2-enylindazole
SMILESC=CCn1ncc2cc(F)c([N+](=O)[O-])cc21.CC
InChIInChI=1S/C10H8FN3O2.C2H6/c1-2-3-13-9-5-10(14(15)16)8(11)4-7(9)6-12-13;1-2/h2,4-6H,1,3H2;1-2H3
InChIKeyWGKNNBOLWNKNCZ-UHFFFAOYSA-N
MW251.26 g/mol
LogP3.30
Rot. Bonds3

About ethane;5-fluoro-6-nitro-1-prop-2-enylindazole

ethane;5-fluoro-6-nitro-1-prop-2-enylindazole (PubChem CID 177244163) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is ethane;5-fluoro-6-nitro-1-prop-2-enylindazole.

Molecular Properties

Compound Nameethane;5-fluoro-6-nitro-1-prop-2-enylindazole
PubChem CID177244163
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Nameethane;5-fluoro-6-nitro-1-prop-2-enylindazole
SMILESC=CCn1ncc2cc(F)c([N+](=O)[O-])cc21.CC
InChIInChI=1S/C10H8FN3O2.C2H6/c1-2-3-13-9-5-10(14(15)16)8(11)4-7(9)6-12-13;1-2/h2,4-6H,1,3H2;1-2H3
InChIKeyWGKNNBOLWNKNCZ-UHFFFAOYSA-N
XLogP3.30
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 ethane;5-fluoro-6-nitro-1-prop-2-enylindazole?
The IUPAC name of ethane;5-fluoro-6-nitro-1-prop-2-enylindazole (CID 177244163) is ethane;5-fluoro-6-nitro-1-prop-2-enylindazole.
What is the SMILES notation for ethane;5-fluoro-6-nitro-1-prop-2-enylindazole?
The canonical SMILES for ethane;5-fluoro-6-nitro-1-prop-2-enylindazole is C=CCn1ncc2cc(F)c([N+](=O)[O-])cc21.CC.
What is the InChIKey of ethane;5-fluoro-6-nitro-1-prop-2-enylindazole?
The InChIKey is WGKNNBOLWNKNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O2.C2H6/c1-2-3-13-9-5-10(14(15)16)8(11)4-7(9)6-12-13;1-2/h2,4-6H,1,3H2;1-2H3.
What are the key properties of ethane;5-fluoro-6-nitro-1-prop-2-enylindazole?
ethane;5-fluoro-6-nitro-1-prop-2-enylindazole has a molecular weight of 251.26 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-fluoro-6-nitro-1-prop-2-enylindazole is sourced from PubChem (CID 177244163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).