3-[(dimethylamino)methyl]-1H-isochromen-4-one

C12H15NO2 — CID 58752378

IUPAC3-[(dimethylamino)methyl]-1H-isochromen-4-one
SMILESCN(C)CC1OCc2ccccc2C1=O
InChIInChI=1S/C12H15NO2/c1-13(2)7-11-12(14)10-6-4-3-5-9(10)8-15-11/h3-6,11H,7-8H2,1-2H3
InChIKeyVUWZLUCROKGQMD-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.33
Rot. Bonds2

About 3-[(dimethylamino)methyl]-1H-isochromen-4-one

3-[(dimethylamino)methyl]-1H-isochromen-4-one (PubChem CID 58752378) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-1H-isochromen-4-one.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-1H-isochromen-4-one
PubChem CID58752378
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name3-[(dimethylamino)methyl]-1H-isochromen-4-one
SMILESCN(C)CC1OCc2ccccc2C1=O
InChIInChI=1S/C12H15NO2/c1-13(2)7-11-12(14)10-6-4-3-5-9(10)8-15-11/h3-6,11H,7-8H2,1-2H3
InChIKeyVUWZLUCROKGQMD-UHFFFAOYSA-N
XLogP1.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-1H-isochromen-4-one?
The IUPAC name of 3-[(dimethylamino)methyl]-1H-isochromen-4-one (CID 58752378) is 3-[(dimethylamino)methyl]-1H-isochromen-4-one.
What is the SMILES notation for 3-[(dimethylamino)methyl]-1H-isochromen-4-one?
The canonical SMILES for 3-[(dimethylamino)methyl]-1H-isochromen-4-one is CN(C)CC1OCc2ccccc2C1=O.
What is the InChIKey of 3-[(dimethylamino)methyl]-1H-isochromen-4-one?
The InChIKey is VUWZLUCROKGQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-13(2)7-11-12(14)10-6-4-3-5-9(10)8-15-11/h3-6,11H,7-8H2,1-2H3.
What are the key properties of 3-[(dimethylamino)methyl]-1H-isochromen-4-one?
3-[(dimethylamino)methyl]-1H-isochromen-4-one has a molecular weight of 205.26 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-1H-isochromen-4-one is sourced from PubChem (CID 58752378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).