(8aS)-1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one

C12H18Cl2N2O2 — CID 12923524

IUPAC(8aS)-1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one
SMILESCC1(C)CN2C(=O)CC[C@]2(C)N(C(=O)C(Cl)Cl)C1
InChIInChI=1S/C12H18Cl2N2O2/c1-11(2)6-15-8(17)4-5-12(15,3)16(7-11)10(18)9(13)14/h9H,4-7H2,1-3H3/t12-/m0/s1
InChIKeyMHULQDZDXMHODA-LBPRGKRZSA-N
MW293.19 g/mol
LogP2.00
Rot. Bonds1

About (8aS)-1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one

(8aS)-1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one (PubChem CID 12923524) has the molecular formula C12H18Cl2N2O2 and a molecular weight of 293.19 g/mol. Its IUPAC name is (8aS)-1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one.

Molecular Properties

Compound Name(8aS)-1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one
PubChem CID12923524
Molecular FormulaC12H18Cl2N2O2
Molecular Weight293.19 g/mol
Exact Mass292.07
IUPAC Name(8aS)-1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one
SMILESCC1(C)CN2C(=O)CC[C@]2(C)N(C(=O)C(Cl)Cl)C1
InChIInChI=1S/C12H18Cl2N2O2/c1-11(2)6-15-8(17)4-5-12(15,3)16(7-11)10(18)9(13)14/h9H,4-7H2,1-3H3/t12-/m0/s1
InChIKeyMHULQDZDXMHODA-LBPRGKRZSA-N
XLogP2.00
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8aS)-1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one?
The IUPAC name of (8aS)-1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one (CID 12923524) is (8aS)-1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one.
What is the SMILES notation for (8aS)-1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one?
The canonical SMILES for (8aS)-1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one is CC1(C)CN2C(=O)CC[C@]2(C)N(C(=O)C(Cl)Cl)C1.
What is the InChIKey of (8aS)-1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one?
The InChIKey is MHULQDZDXMHODA-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H18Cl2N2O2/c1-11(2)6-15-8(17)4-5-12(15,3)16(7-11)10(18)9(13)14/h9H,4-7H2,1-3H3/t12-/m0/s1.
What are the key properties of (8aS)-1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one?
(8aS)-1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one has a molecular weight of 293.19 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one is sourced from PubChem (CID 12923524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).