7-nitro-8-(trifluoromethyl)isoquinoline

C10H5F3N2O2 — CID 21393838

IUPAC7-nitro-8-(trifluoromethyl)isoquinoline
SMILESO=[N+]([O-])c1ccc2ccncc2c1C(F)(F)F
InChIInChI=1S/C10H5F3N2O2/c11-10(12,13)9-7-5-14-4-3-6(7)1-2-8(9)15(16)17/h1-5H
InChIKeyZLWQRDYACNGJQD-UHFFFAOYSA-N
MW242.16 g/mol
LogP3.16
Rot. Bonds1

About 7-nitro-8-(trifluoromethyl)isoquinoline

7-nitro-8-(trifluoromethyl)isoquinoline (PubChem CID 21393838) has the molecular formula C10H5F3N2O2 and a molecular weight of 242.16 g/mol. Its IUPAC name is 7-nitro-8-(trifluoromethyl)isoquinoline.

Molecular Properties

Compound Name7-nitro-8-(trifluoromethyl)isoquinoline
PubChem CID21393838
Molecular FormulaC10H5F3N2O2
Molecular Weight242.16 g/mol
Exact Mass242.03
IUPAC Name7-nitro-8-(trifluoromethyl)isoquinoline
SMILESO=[N+]([O-])c1ccc2ccncc2c1C(F)(F)F
InChIInChI=1S/C10H5F3N2O2/c11-10(12,13)9-7-5-14-4-3-6(7)1-2-8(9)15(16)17/h1-5H
InChIKeyZLWQRDYACNGJQD-UHFFFAOYSA-N
XLogP3.16
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.16
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

7-chloro-8-(trifluoromethyl)isoquinoline
CID 21393820
7,8-bis(trifluoromethyl)isoquinoline;hydrochloride
CID 159665833
5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine
CID 103141219
8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine
CID 63227223
1-(chloromethyl)-4-nitro-2,3-bis(trifluoromethyl)benzene
CID 118809830
8-nitro-5-[3-(trifluoromethyl)phenoxy]isoquinoline
CID 4795340
2,9-phenanthroline
CID 23271029
8-chloro-5-nitroisoquinoline
CID 53420876
[4-nitro-2,3-bis(trifluoromethyl)phenyl]methanol
CID 119020025
4-tert-butyl-3-nitropyridine
CID 59463874
5-naphthalen-2-yloxy-8-nitroisoquinoline
CID 32678041
8-nitroisoquinoline-5-carbaldehyde
CID 165144248

Frequently Asked Questions

What is the IUPAC name of 7-nitro-8-(trifluoromethyl)isoquinoline?
The IUPAC name of 7-nitro-8-(trifluoromethyl)isoquinoline (CID 21393838) is 7-nitro-8-(trifluoromethyl)isoquinoline.
What is the SMILES notation for 7-nitro-8-(trifluoromethyl)isoquinoline?
The canonical SMILES for 7-nitro-8-(trifluoromethyl)isoquinoline is O=[N+]([O-])c1ccc2ccncc2c1C(F)(F)F.
What is the InChIKey of 7-nitro-8-(trifluoromethyl)isoquinoline?
The InChIKey is ZLWQRDYACNGJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2O2/c11-10(12,13)9-7-5-14-4-3-6(7)1-2-8(9)15(16)17/h1-5H.
What are the key properties of 7-nitro-8-(trifluoromethyl)isoquinoline?
7-nitro-8-(trifluoromethyl)isoquinoline has a molecular weight of 242.16 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-8-(trifluoromethyl)isoquinoline is sourced from PubChem (CID 21393838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).