6,8-dichloro-1,4,8,8a-tetrahydro-2,7-naphthyridine

C8H8Cl2N2 — CID 123412809

IUPAC6,8-dichloro-1,4,8,8a-tetrahydro-2,7-naphthyridine
SMILESClC1=NC(Cl)C2CN=CCC2=C1
InChIInChI=1S/C8H8Cl2N2/c9-7-3-5-1-2-11-4-6(5)8(10)12-7/h2-3,6,8H,1,4H2
InChIKeyCKQILAMEWWDWBB-UHFFFAOYSA-N
MW203.07 g/mol
LogP2.22
Rot. Bonds

About 6,8-dichloro-1,4,8,8a-tetrahydro-2,7-naphthyridine

6,8-dichloro-1,4,8,8a-tetrahydro-2,7-naphthyridine (PubChem CID 123412809) has the molecular formula C8H8Cl2N2 and a molecular weight of 203.07 g/mol. Its IUPAC name is 6,8-dichloro-1,4,8,8a-tetrahydro-2,7-naphthyridine.

Molecular Properties

Compound Name6,8-dichloro-1,4,8,8a-tetrahydro-2,7-naphthyridine
PubChem CID123412809
Molecular FormulaC8H8Cl2N2
Molecular Weight203.07 g/mol
Exact Mass202.01
IUPAC Name6,8-dichloro-1,4,8,8a-tetrahydro-2,7-naphthyridine
SMILESClC1=NC(Cl)C2CN=CCC2=C1
InChIInChI=1S/C8H8Cl2N2/c9-7-3-5-1-2-11-4-6(5)8(10)12-7/h2-3,6,8H,1,4H2
InChIKeyCKQILAMEWWDWBB-UHFFFAOYSA-N
XLogP2.22
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.07
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-1,4,8,8a-tetrahydro-2,7-naphthyridine?
The IUPAC name of 6,8-dichloro-1,4,8,8a-tetrahydro-2,7-naphthyridine (CID 123412809) is 6,8-dichloro-1,4,8,8a-tetrahydro-2,7-naphthyridine.
What is the SMILES notation for 6,8-dichloro-1,4,8,8a-tetrahydro-2,7-naphthyridine?
The canonical SMILES for 6,8-dichloro-1,4,8,8a-tetrahydro-2,7-naphthyridine is ClC1=NC(Cl)C2CN=CCC2=C1.
What is the InChIKey of 6,8-dichloro-1,4,8,8a-tetrahydro-2,7-naphthyridine?
The InChIKey is CKQILAMEWWDWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N2/c9-7-3-5-1-2-11-4-6(5)8(10)12-7/h2-3,6,8H,1,4H2.
What are the key properties of 6,8-dichloro-1,4,8,8a-tetrahydro-2,7-naphthyridine?
6,8-dichloro-1,4,8,8a-tetrahydro-2,7-naphthyridine has a molecular weight of 203.07 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-1,4,8,8a-tetrahydro-2,7-naphthyridine is sourced from PubChem (CID 123412809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).