8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine

C16H12ClFN4O2 — CID 135343670

IUPAC8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine
SMILESCc1ncc(-c2cc3cc(N)ncc3c(Cl)c2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H12ClFN4O2/c1-7-11(5-20-8(2)16(7)22(23)24)10-3-9-4-13(19)21-6-12(9)14(17)15(10)18/h3-6H,1-2H3,(H2,19,21)
InChIKeyUTDWMIQSEBRCRY-UHFFFAOYSA-N
MW346.75 g/mol
LogP4.20
Rot. Bonds2

About 8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine

8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine (PubChem CID 135343670) has the molecular formula C16H12ClFN4O2 and a molecular weight of 346.75 g/mol. Its IUPAC name is 8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine.

Molecular Properties

Compound Name8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine
PubChem CID135343670
Molecular FormulaC16H12ClFN4O2
Molecular Weight346.75 g/mol
Exact Mass346.06
IUPAC Name8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine
SMILESCc1ncc(-c2cc3cc(N)ncc3c(Cl)c2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H12ClFN4O2/c1-7-11(5-20-8(2)16(7)22(23)24)10-3-9-4-13(19)21-6-12(9)14(17)15(10)18/h3-6H,1-2H3,(H2,19,21)
InChIKeyUTDWMIQSEBRCRY-UHFFFAOYSA-N
XLogP4.20
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.75
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine?
The IUPAC name of 8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine (CID 135343670) is 8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine.
What is the SMILES notation for 8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine?
The canonical SMILES for 8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine is Cc1ncc(-c2cc3cc(N)ncc3c(Cl)c2F)c(C)c1[N+](=O)[O-].
What is the InChIKey of 8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine?
The InChIKey is UTDWMIQSEBRCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O2/c1-7-11(5-20-8(2)16(7)22(23)24)10-3-9-4-13(19)21-6-12(9)14(17)15(10)18/h3-6H,1-2H3,(H2,19,21).
What are the key properties of 8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine?
8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine has a molecular weight of 346.75 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine is sourced from PubChem (CID 135343670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).