2-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]-1-oxidopyridin-1-ium

C16H12F2N2O4 — CID 11131427

IUPAC2-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]-1-oxidopyridin-1-ium
SMILESO=[N+]([O-])c1ccc2c(c1)C(c1cccc[n+]1[O-])=CC(CF)(CF)O2
InChIInChI=1S/C16H12F2N2O4/c17-9-16(10-18)8-13(14-3-1-2-6-19(14)21)12-7-11(20(22)23)4-5-15(12)24-16/h1-8H,9-10H2
InChIKeyCCZWZSJCVYQZMD-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.73
Rot. Bonds4

About 2-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]-1-oxidopyridin-1-ium

2-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]-1-oxidopyridin-1-ium (PubChem CID 11131427) has the molecular formula C16H12F2N2O4 and a molecular weight of 334.28 g/mol. Its IUPAC name is 2-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]-1-oxidopyridin-1-ium
PubChem CID11131427
Molecular FormulaC16H12F2N2O4
Molecular Weight334.28 g/mol
Exact Mass334.08
IUPAC Name2-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]-1-oxidopyridin-1-ium
SMILESO=[N+]([O-])c1ccc2c(c1)C(c1cccc[n+]1[O-])=CC(CF)(CF)O2
InChIInChI=1S/C16H12F2N2O4/c17-9-16(10-18)8-13(14-3-1-2-6-19(14)21)12-7-11(20(22)23)4-5-15(12)24-16/h1-8H,9-10H2
InChIKeyCCZWZSJCVYQZMD-UHFFFAOYSA-N
XLogP2.73
TPSA79.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]-1-oxidopyridin-1-ium?
The IUPAC name of 2-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]-1-oxidopyridin-1-ium (CID 11131427) is 2-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]-1-oxidopyridin-1-ium?
The canonical SMILES for 2-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]-1-oxidopyridin-1-ium is O=[N+]([O-])c1ccc2c(c1)C(c1cccc[n+]1[O-])=CC(CF)(CF)O2.
What is the InChIKey of 2-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]-1-oxidopyridin-1-ium?
The InChIKey is CCZWZSJCVYQZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O4/c17-9-16(10-18)8-13(14-3-1-2-6-19(14)21)12-7-11(20(22)23)4-5-15(12)24-16/h1-8H,9-10H2.
What are the key properties of 2-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]-1-oxidopyridin-1-ium?
2-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]-1-oxidopyridin-1-ium has a molecular weight of 334.28 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 11131427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).