1-chloro-6-methyl-5-nitroisoquinoline;6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine

C27H19ClF3N5O4 — CID 87557603

IUPAC1-chloro-6-methyl-5-nitroisoquinoline;6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine
SMILESCc1ccc2c(Cl)nccc2c1[N+](=O)[O-].Cc1ccc2c(Nc3cccc(C(F)(F)F)c3)nccc2c1[N+](=O)[O-]
InChIInChI=1S/C17H12F3N3O2.C10H7ClN2O2/c1-10-5-6-14-13(15(10)23(24)25)7-8-21-16(14)22-12-4-2-3-11(9-12)17(18,19)20;1-6-2-3-8-7(9(6)13(14)15)4-5-12-10(8)11/h2-9H,1H3,(H,21,22);2-5H,1H3
InChIKeyRNQVOFMTLWCXBW-UHFFFAOYSA-N
MW569.93 g/mol
LogP8.32
Rot. Bonds4

About 1-chloro-6-methyl-5-nitroisoquinoline;6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine

1-chloro-6-methyl-5-nitroisoquinoline;6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine (PubChem CID 87557603) has the molecular formula C27H19ClF3N5O4 and a molecular weight of 569.93 g/mol. Its IUPAC name is 1-chloro-6-methyl-5-nitroisoquinoline;6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine.

Molecular Properties

Compound Name1-chloro-6-methyl-5-nitroisoquinoline;6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine
PubChem CID87557603
Molecular FormulaC27H19ClF3N5O4
Molecular Weight569.93 g/mol
Exact Mass569.11
IUPAC Name1-chloro-6-methyl-5-nitroisoquinoline;6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine
SMILESCc1ccc2c(Cl)nccc2c1[N+](=O)[O-].Cc1ccc2c(Nc3cccc(C(F)(F)F)c3)nccc2c1[N+](=O)[O-]
InChIInChI=1S/C17H12F3N3O2.C10H7ClN2O2/c1-10-5-6-14-13(15(10)23(24)25)7-8-21-16(14)22-12-4-2-3-11(9-12)17(18,19)20;1-6-2-3-8-7(9(6)13(14)15)4-5-12-10(8)11/h2-9H,1H3,(H,21,22);2-5H,1H3
InChIKeyRNQVOFMTLWCXBW-UHFFFAOYSA-N
XLogP8.32
TPSA124.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.93
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 1-chloro-6-methyl-5-nitroisoquinoline;6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine?
The IUPAC name of 1-chloro-6-methyl-5-nitroisoquinoline;6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine (CID 87557603) is 1-chloro-6-methyl-5-nitroisoquinoline;6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine.
What is the SMILES notation for 1-chloro-6-methyl-5-nitroisoquinoline;6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine?
The canonical SMILES for 1-chloro-6-methyl-5-nitroisoquinoline;6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine is Cc1ccc2c(Cl)nccc2c1[N+](=O)[O-].Cc1ccc2c(Nc3cccc(C(F)(F)F)c3)nccc2c1[N+](=O)[O-].
What is the InChIKey of 1-chloro-6-methyl-5-nitroisoquinoline;6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine?
The InChIKey is RNQVOFMTLWCXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2.C10H7ClN2O2/c1-10-5-6-14-13(15(10)23(24)25)7-8-21-16(14)22-12-4-2-3-11(9-12)17(18,19)20;1-6-2-3-8-7(9(6)13(14)15)4-5-12-10(8)11/h2-9H,1H3,(H,21,22);2-5H,1H3.
What are the key properties of 1-chloro-6-methyl-5-nitroisoquinoline;6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine?
1-chloro-6-methyl-5-nitroisoquinoline;6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine has a molecular weight of 569.93 g/mol, XLogP of 8.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-methyl-5-nitroisoquinoline;6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine is sourced from PubChem (CID 87557603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).