2-(5-chloro-2-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C15H17ClN2O3 — CID 79922645

IUPAC2-(5-chloro-2-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCOc1ccc(Cl)cc1N1C(=O)C2CCCN2C(=O)C1C
InChIInChI=1S/C15H17ClN2O3/c1-9-14(19)17-7-3-4-11(17)15(20)18(9)12-8-10(16)5-6-13(12)21-2/h5-6,8-9,11H,3-4,7H2,1-2H3
InChIKeyRKOZZRJXSQGWFI-UHFFFAOYSA-N
MW308.76 g/mol
LogP2.07
Rot. Bonds2

About 2-(5-chloro-2-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

2-(5-chloro-2-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 79922645) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.76 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID79922645
Molecular FormulaC15H17ClN2O3
Molecular Weight308.76 g/mol
Exact Mass308.09
IUPAC Name2-(5-chloro-2-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCOc1ccc(Cl)cc1N1C(=O)C2CCCN2C(=O)C1C
InChIInChI=1S/C15H17ClN2O3/c1-9-14(19)17-7-3-4-11(17)15(20)18(9)12-8-10(16)5-6-13(12)21-2/h5-6,8-9,11H,3-4,7H2,1-2H3
InChIKeyRKOZZRJXSQGWFI-UHFFFAOYSA-N
XLogP2.07
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 79922645) is 2-(5-chloro-2-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is COc1ccc(Cl)cc1N1C(=O)C2CCCN2C(=O)C1C.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is RKOZZRJXSQGWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-9-14(19)17-7-3-4-11(17)15(20)18(9)12-8-10(16)5-6-13(12)21-2/h5-6,8-9,11H,3-4,7H2,1-2H3.
What are the key properties of 2-(5-chloro-2-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
2-(5-chloro-2-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 308.76 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 79922645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).