2-chloro-3-methylidene-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline

C10H16ClN — CID 91149320

IUPAC2-chloro-3-methylidene-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline
SMILESC=C1CC2CCCCC2NC1Cl
InChIInChI=1S/C10H16ClN/c1-7-6-8-4-2-3-5-9(8)12-10(7)11/h8-10,12H,1-6H2
InChIKeyDOSBHUCJOIAHJN-UHFFFAOYSA-N
MW185.70 g/mol
LogP2.66
Rot. Bonds

About 2-chloro-3-methylidene-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline

2-chloro-3-methylidene-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline (PubChem CID 91149320) has the molecular formula C10H16ClN and a molecular weight of 185.70 g/mol. Its IUPAC name is 2-chloro-3-methylidene-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline.

Molecular Properties

Compound Name2-chloro-3-methylidene-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline
PubChem CID91149320
Molecular FormulaC10H16ClN
Molecular Weight185.70 g/mol
Exact Mass185.10
IUPAC Name2-chloro-3-methylidene-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline
SMILESC=C1CC2CCCCC2NC1Cl
InChIInChI=1S/C10H16ClN/c1-7-6-8-4-2-3-5-9(8)12-10(7)11/h8-10,12H,1-6H2
InChIKeyDOSBHUCJOIAHJN-UHFFFAOYSA-N
XLogP2.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.70
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methylidene-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline?
The IUPAC name of 2-chloro-3-methylidene-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline (CID 91149320) is 2-chloro-3-methylidene-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline.
What is the SMILES notation for 2-chloro-3-methylidene-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline?
The canonical SMILES for 2-chloro-3-methylidene-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline is C=C1CC2CCCCC2NC1Cl.
What is the InChIKey of 2-chloro-3-methylidene-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline?
The InChIKey is DOSBHUCJOIAHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN/c1-7-6-8-4-2-3-5-9(8)12-10(7)11/h8-10,12H,1-6H2.
What are the key properties of 2-chloro-3-methylidene-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline?
2-chloro-3-methylidene-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline has a molecular weight of 185.70 g/mol, XLogP of 2.66, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methylidene-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline is sourced from PubChem (CID 91149320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).