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

C10H16ClN — CID 90932315

IUPAC1-chloro-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-isoquinoline
SMILESC=C1CCC2CCNC(Cl)C2C1
InChIInChI=1S/C10H16ClN/c1-7-2-3-8-4-5-12-10(11)9(8)6-7/h8-10,12H,1-6H2
InChIKeyIDDQOWMTQMIWLD-UHFFFAOYSA-N
MW185.70 g/mol
LogP2.52
Rot. Bonds

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

1-chloro-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-isoquinoline (PubChem CID 90932315) has the molecular formula C10H16ClN and a molecular weight of 185.70 g/mol. Its IUPAC name is 1-chloro-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name1-chloro-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-isoquinoline
PubChem CID90932315
Molecular FormulaC10H16ClN
Molecular Weight185.70 g/mol
Exact Mass185.10
IUPAC Name1-chloro-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-isoquinoline
SMILESC=C1CCC2CCNC(Cl)C2C1
InChIInChI=1S/C10H16ClN/c1-7-2-3-8-4-5-12-10(11)9(8)6-7/h8-10,12H,1-6H2
InChIKeyIDDQOWMTQMIWLD-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
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 1-chloro-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 1-chloro-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-isoquinoline (CID 90932315) is 1-chloro-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 1-chloro-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 1-chloro-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-isoquinoline is C=C1CCC2CCNC(Cl)C2C1.
What is the InChIKey of 1-chloro-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-isoquinoline?
The InChIKey is IDDQOWMTQMIWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN/c1-7-2-3-8-4-5-12-10(11)9(8)6-7/h8-10,12H,1-6H2.
What are the key properties of 1-chloro-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-isoquinoline?
1-chloro-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-isoquinoline has a molecular weight of 185.70 g/mol, XLogP of 2.52, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 90932315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).