3-imino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindol-1-one

C9H14N2O — CID 90994195

IUPAC3-imino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindol-1-one
SMILES[H]/N=C1/C2CCCCC2C(=O)N1C
InChIInChI=1S/C9H14N2O/c1-11-8(10)6-4-2-3-5-7(6)9(11)12/h6-7,10H,2-5H2,1H3/b10-8-
InChIKeyOKGIDLFJNUASHG-NTMALXAHSA-N
MW166.22 g/mol
LogP1.24
Rot. Bonds

About 3-imino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindol-1-one

3-imino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindol-1-one (PubChem CID 90994195) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-imino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindol-1-one.

Molecular Properties

Compound Name3-imino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindol-1-one
PubChem CID90994195
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name3-imino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindol-1-one
SMILES[H]/N=C1/C2CCCCC2C(=O)N1C
InChIInChI=1S/C9H14N2O/c1-11-8(10)6-4-2-3-5-7(6)9(11)12/h6-7,10H,2-5H2,1H3/b10-8-
InChIKeyOKGIDLFJNUASHG-NTMALXAHSA-N
XLogP1.24
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4aS,8aS)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazine-1,4-dione
CID 131855842
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl-trimethylazanium
CID 92541593
2,9-dimethyl-2,9-diazatricyclo[8.4.0.04,7]tetradecane-3,8-dione
CID 167951497
2-[2-(hydroxymethyl)cyclopentyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 106364697
2-[(E)-4-methylhex-4-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11334177
5-amino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3545680
(4aR,8aR)-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
CID 1381987
2-(2-aminocyclohexyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 113361325
1-cyclopentyl-2-imino-3-methanimidoyl-4,6,6-trimethyl-1,4-diazepan-5-one
CID 123376975
5-cyclohexyl-1,3-dimethyl-2-nitrotriazinan-4-imine
CID 152649050
1,3-dimethylpyrrolidin-2-imine
CID 154249438
(3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11030173

Frequently Asked Questions

What is the IUPAC name of 3-imino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindol-1-one?
The IUPAC name of 3-imino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindol-1-one (CID 90994195) is 3-imino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindol-1-one.
What is the SMILES notation for 3-imino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindol-1-one?
The canonical SMILES for 3-imino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindol-1-one is [H]/N=C1/C2CCCCC2C(=O)N1C.
What is the InChIKey of 3-imino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindol-1-one?
The InChIKey is OKGIDLFJNUASHG-NTMALXAHSA-N. The full InChI is InChI=1S/C9H14N2O/c1-11-8(10)6-4-2-3-5-7(6)9(11)12/h6-7,10H,2-5H2,1H3/b10-8-.
What are the key properties of 3-imino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindol-1-one?
3-imino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindol-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindol-1-one is sourced from PubChem (CID 90994195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).