2-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-imine

C9H14N2 — CID 90059028

IUPAC2-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-imine
SMILES[H]/N=C1/C2CCC=CC2CN1C
InChIInChI=1S/C9H14N2/c1-11-6-7-4-2-3-5-8(7)9(11)10/h2,4,7-8,10H,3,5-6H2,1H3/b10-9-
InChIKeyANNWSCZXCIANNL-KTKRTIGZSA-N
MW150.23 g/mol
LogP1.49
Rot. Bonds

About 2-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-imine

2-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-imine (PubChem CID 90059028) has the molecular formula C9H14N2 and a molecular weight of 150.23 g/mol. Its IUPAC name is 2-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-imine.

Molecular Properties

Compound Name2-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-imine
PubChem CID90059028
Molecular FormulaC9H14N2
Molecular Weight150.23 g/mol
Exact Mass150.12
IUPAC Name2-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-imine
SMILES[H]/N=C1/C2CCC=CC2CN1C
InChIInChI=1S/C9H14N2/c1-11-6-7-4-2-3-5-8(7)9(11)10/h2,4,7-8,10H,3,5-6H2,1H3/b10-9-
InChIKeyANNWSCZXCIANNL-KTKRTIGZSA-N
XLogP1.49
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.23
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-imine?
The IUPAC name of 2-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-imine (CID 90059028) is 2-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-imine.
What is the SMILES notation for 2-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-imine?
The canonical SMILES for 2-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-imine is [H]/N=C1/C2CCC=CC2CN1C.
What is the InChIKey of 2-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-imine?
The InChIKey is ANNWSCZXCIANNL-KTKRTIGZSA-N. The full InChI is InChI=1S/C9H14N2/c1-11-6-7-4-2-3-5-8(7)9(11)10/h2,4,7-8,10H,3,5-6H2,1H3/b10-9-.
What are the key properties of 2-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-imine?
2-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-imine has a molecular weight of 150.23 g/mol, XLogP of 1.49, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-imine is sourced from PubChem (CID 90059028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).