1-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-5-nitroisoquinoline

C17H12ClFN2O2 — CID 163272106

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-5-nitroisoquinoline
SMILESCc1ccc2c(Cc3cccc(Cl)c3F)nccc2c1[N+](=O)[O-]
InChIInChI=1S/C17H12ClFN2O2/c1-10-5-6-12-13(17(10)21(22)23)7-8-20-15(12)9-11-3-2-4-14(18)16(11)19/h2-8H,9H2,1H3
InChIKeyMBNSMIGEIKUYMY-UHFFFAOYSA-N
MW330.75 g/mol
LogP4.83
Rot. Bonds3

About 1-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-5-nitroisoquinoline

1-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-5-nitroisoquinoline (PubChem CID 163272106) has the molecular formula C17H12ClFN2O2 and a molecular weight of 330.75 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-5-nitroisoquinoline.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-5-nitroisoquinoline
PubChem CID163272106
Molecular FormulaC17H12ClFN2O2
Molecular Weight330.75 g/mol
Exact Mass330.06
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-5-nitroisoquinoline
SMILESCc1ccc2c(Cc3cccc(Cl)c3F)nccc2c1[N+](=O)[O-]
InChIInChI=1S/C17H12ClFN2O2/c1-10-5-6-12-13(17(10)21(22)23)7-8-20-15(12)9-11-3-2-4-14(18)16(11)19/h2-8H,9H2,1H3
InChIKeyMBNSMIGEIKUYMY-UHFFFAOYSA-N
XLogP4.83
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 54.83
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-5-nitroisoquinoline?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-5-nitroisoquinoline (CID 163272106) is 1-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-5-nitroisoquinoline.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-5-nitroisoquinoline?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-5-nitroisoquinoline is Cc1ccc2c(Cc3cccc(Cl)c3F)nccc2c1[N+](=O)[O-].
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-5-nitroisoquinoline?
The InChIKey is MBNSMIGEIKUYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O2/c1-10-5-6-12-13(17(10)21(22)23)7-8-20-15(12)9-11-3-2-4-14(18)16(11)19/h2-8H,9H2,1H3.
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-5-nitroisoquinoline?
1-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-5-nitroisoquinoline has a molecular weight of 330.75 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-5-nitroisoquinoline is sourced from PubChem (CID 163272106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).