7-chloro-2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]

C14H16ClNO — CID 10014978

IUPAC7-chloro-2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]
SMILES[O-][N+]1=Cc2cc(Cl)ccc2CC12CCCCC2
InChIInChI=1S/C14H16ClNO/c15-13-5-4-11-9-14(6-2-1-3-7-14)16(17)10-12(11)8-13/h4-5,8,10H,1-3,6-7,9H2
InChIKeyKYFIGHHKMVEDPA-UHFFFAOYSA-N
MW249.74 g/mol
LogP3.53
Rot. Bonds

About 7-chloro-2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]

7-chloro-2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane] (PubChem CID 10014978) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 7-chloro-2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane].

Molecular Properties

Compound Name7-chloro-2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]
PubChem CID10014978
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name7-chloro-2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]
SMILES[O-][N+]1=Cc2cc(Cl)ccc2CC12CCCCC2
InChIInChI=1S/C14H16ClNO/c15-13-5-4-11-9-14(6-2-1-3-7-14)16(17)10-12(11)8-13/h4-5,8,10H,1-3,6-7,9H2
InChIKeyKYFIGHHKMVEDPA-UHFFFAOYSA-N
XLogP3.53
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-chloro-2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane] 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 7-chloro-2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]?
The IUPAC name of 7-chloro-2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane] (CID 10014978) is 7-chloro-2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane].
What is the SMILES notation for 7-chloro-2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]?
The canonical SMILES for 7-chloro-2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane] is [O-][N+]1=Cc2cc(Cl)ccc2CC12CCCCC2.
What is the InChIKey of 7-chloro-2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]?
The InChIKey is KYFIGHHKMVEDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c15-13-5-4-11-9-14(6-2-1-3-7-14)16(17)10-12(11)8-13/h4-5,8,10H,1-3,6-7,9H2.
What are the key properties of 7-chloro-2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]?
7-chloro-2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane] has a molecular weight of 249.74 g/mol, XLogP of 3.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane] is sourced from PubChem (CID 10014978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).