3-methyl-2,3,4,4a-tetrahydro-1H-pyrimido[1,6-b]isoindol-9-one

C12H14N2O — CID 12901808

IUPAC3-methyl-2,3,4,4a-tetrahydro-1H-pyrimido[1,6-b]isoindol-9-one
SMILESCC1CC2c3ccccc3C(=O)N2CN1
InChIInChI=1S/C12H14N2O/c1-8-6-11-9-4-2-3-5-10(9)12(15)14(11)7-13-8/h2-5,8,11,13H,6-7H2,1H3
InChIKeyKMJXVZJGXRQSOJ-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.52
Rot. Bonds

About 3-methyl-2,3,4,4a-tetrahydro-1H-pyrimido[1,6-b]isoindol-9-one

3-methyl-2,3,4,4a-tetrahydro-1H-pyrimido[1,6-b]isoindol-9-one (PubChem CID 12901808) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3-methyl-2,3,4,4a-tetrahydro-1H-pyrimido[1,6-b]isoindol-9-one.

Molecular Properties

Compound Name3-methyl-2,3,4,4a-tetrahydro-1H-pyrimido[1,6-b]isoindol-9-one
PubChem CID12901808
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3-methyl-2,3,4,4a-tetrahydro-1H-pyrimido[1,6-b]isoindol-9-one
SMILESCC1CC2c3ccccc3C(=O)N2CN1
InChIInChI=1S/C12H14N2O/c1-8-6-11-9-4-2-3-5-10(9)12(15)14(11)7-13-8/h2-5,8,11,13H,6-7H2,1H3
InChIKeyKMJXVZJGXRQSOJ-UHFFFAOYSA-N
XLogP1.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,3,4,4a-tetrahydro-1H-pyrimido[1,6-b]isoindol-9-one?
The IUPAC name of 3-methyl-2,3,4,4a-tetrahydro-1H-pyrimido[1,6-b]isoindol-9-one (CID 12901808) is 3-methyl-2,3,4,4a-tetrahydro-1H-pyrimido[1,6-b]isoindol-9-one.
What is the SMILES notation for 3-methyl-2,3,4,4a-tetrahydro-1H-pyrimido[1,6-b]isoindol-9-one?
The canonical SMILES for 3-methyl-2,3,4,4a-tetrahydro-1H-pyrimido[1,6-b]isoindol-9-one is CC1CC2c3ccccc3C(=O)N2CN1.
What is the InChIKey of 3-methyl-2,3,4,4a-tetrahydro-1H-pyrimido[1,6-b]isoindol-9-one?
The InChIKey is KMJXVZJGXRQSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-8-6-11-9-4-2-3-5-10(9)12(15)14(11)7-13-8/h2-5,8,11,13H,6-7H2,1H3.
What are the key properties of 3-methyl-2,3,4,4a-tetrahydro-1H-pyrimido[1,6-b]isoindol-9-one?
3-methyl-2,3,4,4a-tetrahydro-1H-pyrimido[1,6-b]isoindol-9-one has a molecular weight of 202.26 g/mol, XLogP of 1.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,3,4,4a-tetrahydro-1H-pyrimido[1,6-b]isoindol-9-one is sourced from PubChem (CID 12901808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).