8-fluoro-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline

C10H11FN2O2 — CID 18687398

IUPAC8-fluoro-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2c([N+](=O)[O-])ccc(F)c2C1
InChIInChI=1S/C10H11FN2O2/c1-12-5-4-7-8(6-12)9(11)2-3-10(7)13(14)15/h2-3H,4-6H2,1H3
InChIKeyPCBPWNWRBQQZCZ-UHFFFAOYSA-N
MW210.21 g/mol
LogP1.72
Rot. Bonds1

About 8-fluoro-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline

8-fluoro-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline (PubChem CID 18687398) has the molecular formula C10H11FN2O2 and a molecular weight of 210.21 g/mol. Its IUPAC name is 8-fluoro-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name8-fluoro-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline
PubChem CID18687398
Molecular FormulaC10H11FN2O2
Molecular Weight210.21 g/mol
Exact Mass210.08
IUPAC Name8-fluoro-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2c([N+](=O)[O-])ccc(F)c2C1
InChIInChI=1S/C10H11FN2O2/c1-12-5-4-7-8(6-12)9(11)2-3-10(7)13(14)15/h2-3H,4-6H2,1H3
InChIKeyPCBPWNWRBQQZCZ-UHFFFAOYSA-N
XLogP1.72
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 51.72
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'}

Analyze 8-fluoro-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 8-fluoro-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline (CID 18687398) is 8-fluoro-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 8-fluoro-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 8-fluoro-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline is CN1CCc2c([N+](=O)[O-])ccc(F)c2C1.
What is the InChIKey of 8-fluoro-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline?
The InChIKey is PCBPWNWRBQQZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O2/c1-12-5-4-7-8(6-12)9(11)2-3-10(7)13(14)15/h2-3H,4-6H2,1H3.
What are the key properties of 8-fluoro-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline?
8-fluoro-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline has a molecular weight of 210.21 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 18687398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).