3-nitro-2-(2,2,2-trifluoroethyl)isoquinolin-1-one

C11H7F3N2O3 — CID 154079295

IUPAC3-nitro-2-(2,2,2-trifluoroethyl)isoquinolin-1-one
SMILESO=c1c2ccccc2cc([N+](=O)[O-])n1CC(F)(F)F
InChIInChI=1S/C11H7F3N2O3/c12-11(13,14)6-15-9(16(18)19)5-7-3-1-2-4-8(7)10(15)17/h1-5H,6H2
InChIKeyHRYWCVLRIBKGNB-UHFFFAOYSA-N
MW272.18 g/mol
LogP2.47
Rot. Bonds2

About 3-nitro-2-(2,2,2-trifluoroethyl)isoquinolin-1-one

3-nitro-2-(2,2,2-trifluoroethyl)isoquinolin-1-one (PubChem CID 154079295) has the molecular formula C11H7F3N2O3 and a molecular weight of 272.18 g/mol. Its IUPAC name is 3-nitro-2-(2,2,2-trifluoroethyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-nitro-2-(2,2,2-trifluoroethyl)isoquinolin-1-one
PubChem CID154079295
Molecular FormulaC11H7F3N2O3
Molecular Weight272.18 g/mol
Exact Mass272.04
IUPAC Name3-nitro-2-(2,2,2-trifluoroethyl)isoquinolin-1-one
SMILESO=c1c2ccccc2cc([N+](=O)[O-])n1CC(F)(F)F
InChIInChI=1S/C11H7F3N2O3/c12-11(13,14)6-15-9(16(18)19)5-7-3-1-2-4-8(7)10(15)17/h1-5H,6H2
InChIKeyHRYWCVLRIBKGNB-UHFFFAOYSA-N
XLogP2.47
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 3-nitro-2-(2,2,2-trifluoroethyl)isoquinolin-1-one?
The IUPAC name of 3-nitro-2-(2,2,2-trifluoroethyl)isoquinolin-1-one (CID 154079295) is 3-nitro-2-(2,2,2-trifluoroethyl)isoquinolin-1-one.
What is the SMILES notation for 3-nitro-2-(2,2,2-trifluoroethyl)isoquinolin-1-one?
The canonical SMILES for 3-nitro-2-(2,2,2-trifluoroethyl)isoquinolin-1-one is O=c1c2ccccc2cc([N+](=O)[O-])n1CC(F)(F)F.
What is the InChIKey of 3-nitro-2-(2,2,2-trifluoroethyl)isoquinolin-1-one?
The InChIKey is HRYWCVLRIBKGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O3/c12-11(13,14)6-15-9(16(18)19)5-7-3-1-2-4-8(7)10(15)17/h1-5H,6H2.
What are the key properties of 3-nitro-2-(2,2,2-trifluoroethyl)isoquinolin-1-one?
3-nitro-2-(2,2,2-trifluoroethyl)isoquinolin-1-one has a molecular weight of 272.18 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(2,2,2-trifluoroethyl)isoquinolin-1-one is sourced from PubChem (CID 154079295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).