(3aS,6aR)-3-(dimethylamino)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one

C10H15NO — CID 100963048

IUPAC(3aS,6aR)-3-(dimethylamino)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
SMILESCN(C)C1=CC(=O)[C@@H]2CCC[C@H]12
InChIInChI=1S/C10H15NO/c1-11(2)9-6-10(12)8-5-3-4-7(8)9/h6-8H,3-5H2,1-2H3/t7-,8+/m0/s1
InChIKeyNWHOBVNSFVYRMD-JGVFFNPUSA-N
MW165.24 g/mol
LogP1.43
Rot. Bonds1

About (3aS,6aR)-3-(dimethylamino)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one

(3aS,6aR)-3-(dimethylamino)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one (PubChem CID 100963048) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is (3aS,6aR)-3-(dimethylamino)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one.

Molecular Properties

Compound Name(3aS,6aR)-3-(dimethylamino)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
PubChem CID100963048
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name(3aS,6aR)-3-(dimethylamino)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
SMILESCN(C)C1=CC(=O)[C@@H]2CCC[C@H]12
InChIInChI=1S/C10H15NO/c1-11(2)9-6-10(12)8-5-3-4-7(8)9/h6-8H,3-5H2,1-2H3/t7-,8+/m0/s1
InChIKeyNWHOBVNSFVYRMD-JGVFFNPUSA-N
XLogP1.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-(dimethylamino)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The IUPAC name of (3aS,6aR)-3-(dimethylamino)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one (CID 100963048) is (3aS,6aR)-3-(dimethylamino)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one.
What is the SMILES notation for (3aS,6aR)-3-(dimethylamino)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The canonical SMILES for (3aS,6aR)-3-(dimethylamino)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one is CN(C)C1=CC(=O)[C@@H]2CCC[C@H]12.
What is the InChIKey of (3aS,6aR)-3-(dimethylamino)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The InChIKey is NWHOBVNSFVYRMD-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H15NO/c1-11(2)9-6-10(12)8-5-3-4-7(8)9/h6-8H,3-5H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of (3aS,6aR)-3-(dimethylamino)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
(3aS,6aR)-3-(dimethylamino)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one has a molecular weight of 165.24 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-(dimethylamino)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one is sourced from PubChem (CID 100963048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).