2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid

C16H12Cl2N2O4 — CID 10642706

IUPAC2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c2cccn21
InChIInChI=1S/C16H12Cl2N2O4/c17-10-4-3-9(6-11(10)18)8-20-15(23)12-2-1-5-19(12)13(16(20)24)7-14(21)22/h1-6,13H,7-8H2,(H,21,22)
InChIKeyXOCCSXZPWVAFGY-UHFFFAOYSA-N
MW367.19 g/mol
LogP2.99
Rot. Bonds4

About 2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid

2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid (PubChem CID 10642706) has the molecular formula C16H12Cl2N2O4 and a molecular weight of 367.19 g/mol. Its IUPAC name is 2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid
PubChem CID10642706
Molecular FormulaC16H12Cl2N2O4
Molecular Weight367.19 g/mol
Exact Mass366.02
IUPAC Name2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c2cccn21
InChIInChI=1S/C16H12Cl2N2O4/c17-10-4-3-9(6-11(10)18)8-20-15(23)12-2-1-5-19(12)13(16(20)24)7-14(21)22/h1-6,13H,7-8H2,(H,21,22)
InChIKeyXOCCSXZPWVAFGY-UHFFFAOYSA-N
XLogP2.99
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.19
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2'-[(3,4-Dichlorophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone
CID 10500692
3-[2-(3,4-Dichloro-benzyl)-1,3-dioxo-1,2,3,4-tetrahydro-pyrrolo[1,2-a]pyrazin-4-yl]-propionic acid
CID 10500030
2'-[(4-Chlorophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone
CID 10666057
2'-[(3-Chlorophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone
CID 11792691
5,6-Dichloro-2-(2-pyridin-2-ylethyl)isoindole-1,3-dione
CID 54576960
6-[(4-Chlorophenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 4229988
2-[(3,4-Dichlorophenyl)methyl]-7-(piperidine-1-carbonyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 137648115
5,6-Dichloro-2-(pyridin-2-ylmethyl)isoindole-1,3-dione
CID 24046762
6-[2-(4-Chlorophenyl)ethyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 4382270
2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid
CID 89487542
[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 90185281
2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid
CID 118492364

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid?
The IUPAC name of 2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid (CID 10642706) is 2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid is O=C(O)CC1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c2cccn21.
What is the InChIKey of 2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid?
The InChIKey is XOCCSXZPWVAFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O4/c17-10-4-3-9(6-11(10)18)8-20-15(23)12-2-1-5-19(12)13(16(20)24)7-14(21)22/h1-6,13H,7-8H2,(H,21,22).
What are the key properties of 2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid?
2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid has a molecular weight of 367.19 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid is sourced from PubChem (CID 10642706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).