3-(aminomethyl)-3,7-dimethyl-4H-isochromen-1-one

C12H15NO2 — CID 165441348

IUPAC3-(aminomethyl)-3,7-dimethyl-4H-isochromen-1-one
SMILESCc1ccc2c(c1)C(=O)OC(C)(CN)C2
InChIInChI=1S/C12H15NO2/c1-8-3-4-9-6-12(2,7-13)15-11(14)10(9)5-8/h3-5H,6-7,13H2,1-2H3
InChIKeyAVWZWVOWYRQQSU-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.43
Rot. Bonds1

About 3-(aminomethyl)-3,7-dimethyl-4H-isochromen-1-one

3-(aminomethyl)-3,7-dimethyl-4H-isochromen-1-one (PubChem CID 165441348) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-(aminomethyl)-3,7-dimethyl-4H-isochromen-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-3,7-dimethyl-4H-isochromen-1-one
PubChem CID165441348
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name3-(aminomethyl)-3,7-dimethyl-4H-isochromen-1-one
SMILESCc1ccc2c(c1)C(=O)OC(C)(CN)C2
InChIInChI=1S/C12H15NO2/c1-8-3-4-9-6-12(2,7-13)15-11(14)10(9)5-8/h3-5H,6-7,13H2,1-2H3
InChIKeyAVWZWVOWYRQQSU-UHFFFAOYSA-N
XLogP1.43
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-3,7-dimethyl-4H-isochromen-1-one?
The IUPAC name of 3-(aminomethyl)-3,7-dimethyl-4H-isochromen-1-one (CID 165441348) is 3-(aminomethyl)-3,7-dimethyl-4H-isochromen-1-one.
What is the SMILES notation for 3-(aminomethyl)-3,7-dimethyl-4H-isochromen-1-one?
The canonical SMILES for 3-(aminomethyl)-3,7-dimethyl-4H-isochromen-1-one is Cc1ccc2c(c1)C(=O)OC(C)(CN)C2.
What is the InChIKey of 3-(aminomethyl)-3,7-dimethyl-4H-isochromen-1-one?
The InChIKey is AVWZWVOWYRQQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-8-3-4-9-6-12(2,7-13)15-11(14)10(9)5-8/h3-5H,6-7,13H2,1-2H3.
What are the key properties of 3-(aminomethyl)-3,7-dimethyl-4H-isochromen-1-one?
3-(aminomethyl)-3,7-dimethyl-4H-isochromen-1-one has a molecular weight of 205.26 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-3,7-dimethyl-4H-isochromen-1-one is sourced from PubChem (CID 165441348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).