3-(methylamino)isochromen-1-one

C20H18N2O4 — CID 139097561

IUPAC3-(methylamino)isochromen-1-one
SMILESCNc1cc2ccccc2c(=O)o1.CNc1cc2ccccc2c(=O)o1
InChIInChI=1S/2C10H9NO2/c2*1-11-9-6-7-4-2-3-5-8(7)10(12)13-9/h2*2-6,11H,1H3
InChIKeyCUOCWYDJVUYEBO-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.67
Rot. Bonds2

About 3-(methylamino)isochromen-1-one

3-(methylamino)isochromen-1-one (PubChem CID 139097561) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-(methylamino)isochromen-1-one.

Molecular Properties

Compound Name3-(methylamino)isochromen-1-one
PubChem CID139097561
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name3-(methylamino)isochromen-1-one
SMILESCNc1cc2ccccc2c(=O)o1.CNc1cc2ccccc2c(=O)o1
InChIInChI=1S/2C10H9NO2/c2*1-11-9-6-7-4-2-3-5-8(7)10(12)13-9/h2*2-6,11H,1H3
InChIKeyCUOCWYDJVUYEBO-UHFFFAOYSA-N
XLogP3.67
TPSA84.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(methylamino)isochromen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-aminoethyl)isochromen-1-one
CID 123222281
3-(1-hydroxyethyl)isochromen-1-one
CID 11171487
3-[(2S)-2-hydroxypropyl]isochromen-1-one
CID 25058370
3-naphthalen-1-ylisochromen-1-one
CID 46868593
3-(methylamino)benzo[d][2]benzoxepine-5,7-dione
CID 141358200
2-(methylamino)-3,1-benzoxazin-4-one
CID 10241309
naphtho[2,3-c]isochromen-5-one
CID 11379597
5-oxatricyclo[7.6.0.03,7]pentadeca-1,3(7),8,10,12,14-hexaene-4,6-dione
CID 71358715
3-[(E)-2-chloroethenyl]isochromen-1-one
CID 132504017
benzo[d][2]benzoxepine-5,7-dione;ethane
CID 90954476
N,N-di(butan-2-yl)-1-oxoisochromene-3-carboxamide
CID 122157408
3-[(Z)-2-phenylethenyl]isochromen-1-one
CID 10681992

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)isochromen-1-one?
The IUPAC name of 3-(methylamino)isochromen-1-one (CID 139097561) is 3-(methylamino)isochromen-1-one.
What is the SMILES notation for 3-(methylamino)isochromen-1-one?
The canonical SMILES for 3-(methylamino)isochromen-1-one is CNc1cc2ccccc2c(=O)o1.CNc1cc2ccccc2c(=O)o1.
What is the InChIKey of 3-(methylamino)isochromen-1-one?
The InChIKey is CUOCWYDJVUYEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9NO2/c2*1-11-9-6-7-4-2-3-5-8(7)10(12)13-9/h2*2-6,11H,1H3.
What are the key properties of 3-(methylamino)isochromen-1-one?
3-(methylamino)isochromen-1-one has a molecular weight of 350.37 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)isochromen-1-one is sourced from PubChem (CID 139097561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).