7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one;hydrochloride

C10H16ClNO — CID 67714375

IUPAC7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one;hydrochloride
SMILESCC1(C)C=CC(=O)C2CNCC21.Cl
InChIInChI=1S/C10H15NO.ClH/c1-10(2)4-3-9(12)7-5-11-6-8(7)10;/h3-4,7-8,11H,5-6H2,1-2H3;1H
InChIKeyKBKVHTYBXPZQLD-UHFFFAOYSA-N
MW201.70 g/mol
LogP1.41
Rot. Bonds

About 7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one;hydrochloride

7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one;hydrochloride (PubChem CID 67714375) has the molecular formula C10H16ClNO and a molecular weight of 201.70 g/mol. Its IUPAC name is 7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one;hydrochloride.

Molecular Properties

Compound Name7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one;hydrochloride
PubChem CID67714375
Molecular FormulaC10H16ClNO
Molecular Weight201.70 g/mol
Exact Mass201.09
IUPAC Name7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one;hydrochloride
SMILESCC1(C)C=CC(=O)C2CNCC21.Cl
InChIInChI=1S/C10H15NO.ClH/c1-10(2)4-3-9(12)7-5-11-6-8(7)10;/h3-4,7-8,11H,5-6H2,1-2H3;1H
InChIKeyKBKVHTYBXPZQLD-UHFFFAOYSA-N
XLogP1.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.70
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one;hydrochloride?
The IUPAC name of 7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one;hydrochloride (CID 67714375) is 7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one;hydrochloride.
What is the SMILES notation for 7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one;hydrochloride?
The canonical SMILES for 7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one;hydrochloride is CC1(C)C=CC(=O)C2CNCC21.Cl.
What is the InChIKey of 7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one;hydrochloride?
The InChIKey is KBKVHTYBXPZQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO.ClH/c1-10(2)4-3-9(12)7-5-11-6-8(7)10;/h3-4,7-8,11H,5-6H2,1-2H3;1H.
What are the key properties of 7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one;hydrochloride?
7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one;hydrochloride has a molecular weight of 201.70 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2,3,3a,7a-tetrahydro-1H-isoindol-4-one;hydrochloride is sourced from PubChem (CID 67714375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).