6-methyl-5-nitro-N-(2,3,5,6-tetrafluorophenyl)isoquinolin-1-amine

C16H9F4N3O2 — CID 163272242

IUPAC6-methyl-5-nitro-N-(2,3,5,6-tetrafluorophenyl)isoquinolin-1-amine
SMILESCc1ccc2c(Nc3c(F)c(F)cc(F)c3F)nccc2c1[N+](=O)[O-]
InChIInChI=1S/C16H9F4N3O2/c1-7-2-3-9-8(15(7)23(24)25)4-5-21-16(9)22-14-12(19)10(17)6-11(18)13(14)20/h2-6H,1H3,(H,21,22)
InChIKeyJRZRHBFDYCVKKK-UHFFFAOYSA-N
MW351.26 g/mol
LogP4.75
Rot. Bonds3

About 6-methyl-5-nitro-N-(2,3,5,6-tetrafluorophenyl)isoquinolin-1-amine

6-methyl-5-nitro-N-(2,3,5,6-tetrafluorophenyl)isoquinolin-1-amine (PubChem CID 163272242) has the molecular formula C16H9F4N3O2 and a molecular weight of 351.26 g/mol. Its IUPAC name is 6-methyl-5-nitro-N-(2,3,5,6-tetrafluorophenyl)isoquinolin-1-amine.

Molecular Properties

Compound Name6-methyl-5-nitro-N-(2,3,5,6-tetrafluorophenyl)isoquinolin-1-amine
PubChem CID163272242
Molecular FormulaC16H9F4N3O2
Molecular Weight351.26 g/mol
Exact Mass351.06
IUPAC Name6-methyl-5-nitro-N-(2,3,5,6-tetrafluorophenyl)isoquinolin-1-amine
SMILESCc1ccc2c(Nc3c(F)c(F)cc(F)c3F)nccc2c1[N+](=O)[O-]
InChIInChI=1S/C16H9F4N3O2/c1-7-2-3-9-8(15(7)23(24)25)4-5-21-16(9)22-14-12(19)10(17)6-11(18)13(14)20/h2-6H,1H3,(H,21,22)
InChIKeyJRZRHBFDYCVKKK-UHFFFAOYSA-N
XLogP4.75
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine
CID 67339476
N-(3-chloro-2-fluorophenyl)-6-fluoro-5-nitroisoquinolin-1-amine
CID 163272123
6-chloro-5-nitro-N-(2,3,5,6-tetrafluorophenyl)pyrimidin-4-amine
CID 107645593
1-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-5-nitroisoquinoline
CID 163272106
1-chloro-6-methylisoquinolin-5-amine;1-chloro-6-methyl-5-nitroisoquinoline
CID 160865306
1,2,4-trifluoro-5-methyl-3-nitrobenzene
CID 23616418
3-fluoro-N,6-dimethyl-2-nitroaniline
CID 130936724
3-nitro-2-N-(2,3,5,6-tetrafluorophenyl)pyridine-2,6-diamine
CID 107647104
4-methyl-3-nitro-N-pentylpyridin-2-amine
CID 57153384
4-methyl-3-nitro-N-propan-2-ylpyridin-2-amine
CID 24903132
1,1-dimethyl-2-(4-methyl-3-nitro-2-pyridinyl)hydrazine
CID 83025448
6-methyl-5-nitroisochromen-1-one
CID 59515784

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-nitro-N-(2,3,5,6-tetrafluorophenyl)isoquinolin-1-amine?
The IUPAC name of 6-methyl-5-nitro-N-(2,3,5,6-tetrafluorophenyl)isoquinolin-1-amine (CID 163272242) is 6-methyl-5-nitro-N-(2,3,5,6-tetrafluorophenyl)isoquinolin-1-amine.
What is the SMILES notation for 6-methyl-5-nitro-N-(2,3,5,6-tetrafluorophenyl)isoquinolin-1-amine?
The canonical SMILES for 6-methyl-5-nitro-N-(2,3,5,6-tetrafluorophenyl)isoquinolin-1-amine is Cc1ccc2c(Nc3c(F)c(F)cc(F)c3F)nccc2c1[N+](=O)[O-].
What is the InChIKey of 6-methyl-5-nitro-N-(2,3,5,6-tetrafluorophenyl)isoquinolin-1-amine?
The InChIKey is JRZRHBFDYCVKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F4N3O2/c1-7-2-3-9-8(15(7)23(24)25)4-5-21-16(9)22-14-12(19)10(17)6-11(18)13(14)20/h2-6H,1H3,(H,21,22).
What are the key properties of 6-methyl-5-nitro-N-(2,3,5,6-tetrafluorophenyl)isoquinolin-1-amine?
6-methyl-5-nitro-N-(2,3,5,6-tetrafluorophenyl)isoquinolin-1-amine has a molecular weight of 351.26 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-nitro-N-(2,3,5,6-tetrafluorophenyl)isoquinolin-1-amine is sourced from PubChem (CID 163272242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).