3,3-dimethyl-4H-isoquinoline

C11H13N — CID 11040982

IUPAC3,3-dimethyl-4H-isoquinoline
SMILESCC1(C)Cc2ccccc2C=N1
InChIInChI=1S/C11H13N/c1-11(2)7-9-5-3-4-6-10(9)8-12-11/h3-6,8H,7H2,1-2H3
InChIKeyFXQNTOHRTXRWTM-UHFFFAOYSA-N
MW159.23 g/mol
LogP2.44
Rot. Bonds

About 3,3-dimethyl-4H-isoquinoline

3,3-dimethyl-4H-isoquinoline (PubChem CID 11040982) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 3,3-dimethyl-4H-isoquinoline.

Molecular Properties

Compound Name3,3-dimethyl-4H-isoquinoline
PubChem CID11040982
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name3,3-dimethyl-4H-isoquinoline
SMILESCC1(C)Cc2ccccc2C=N1
InChIInChI=1S/C11H13N/c1-11(2)7-9-5-3-4-6-10(9)8-12-11/h3-6,8H,7H2,1-2H3
InChIKeyFXQNTOHRTXRWTM-UHFFFAOYSA-N
XLogP2.44
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4H-isoquinoline?
The IUPAC name of 3,3-dimethyl-4H-isoquinoline (CID 11040982) is 3,3-dimethyl-4H-isoquinoline.
What is the SMILES notation for 3,3-dimethyl-4H-isoquinoline?
The canonical SMILES for 3,3-dimethyl-4H-isoquinoline is CC1(C)Cc2ccccc2C=N1.
What is the InChIKey of 3,3-dimethyl-4H-isoquinoline?
The InChIKey is FXQNTOHRTXRWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-11(2)7-9-5-3-4-6-10(9)8-12-11/h3-6,8H,7H2,1-2H3.
What are the key properties of 3,3-dimethyl-4H-isoquinoline?
3,3-dimethyl-4H-isoquinoline has a molecular weight of 159.23 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4H-isoquinoline is sourced from PubChem (CID 11040982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).