2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-6-carbaldehyde

C16H12Cl2N2O4 — CID 54683309

IUPAC2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-6-carbaldehyde
SMILESO=Cc1cc(=O)c(O)c2n1CCN(Cc1ccc(Cl)c(Cl)c1)C2=O
InChIInChI=1S/C16H12Cl2N2O4/c17-11-2-1-9(5-12(11)18)7-19-3-4-20-10(8-21)6-13(22)15(23)14(20)16(19)24/h1-2,5-6,8,23H,3-4,7H2
InChIKeyCDHWPBYUDIECKB-UHFFFAOYSA-N
MW367.19 g/mol
LogP2.33
Rot. Bonds3

About 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-6-carbaldehyde

2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-6-carbaldehyde (PubChem CID 54683309) has the molecular formula C16H12Cl2N2O4 and a molecular weight of 367.19 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-6-carbaldehyde.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-6-carbaldehyde
PubChem CID54683309
Molecular FormulaC16H12Cl2N2O4
Molecular Weight367.19 g/mol
Exact Mass366.02
IUPAC Name2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-6-carbaldehyde
SMILESO=Cc1cc(=O)c(O)c2n1CCN(Cc1ccc(Cl)c(Cl)c1)C2=O
InChIInChI=1S/C16H12Cl2N2O4/c17-11-2-1-9(5-12(11)18)7-19-3-4-20-10(8-21)6-13(22)15(23)14(20)16(19)24/h1-2,5-6,8,23H,3-4,7H2
InChIKeyCDHWPBYUDIECKB-UHFFFAOYSA-N
XLogP2.33
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.19
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-6-carbaldehyde?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-6-carbaldehyde (CID 54683309) is 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-6-carbaldehyde.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-6-carbaldehyde?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-6-carbaldehyde is O=Cc1cc(=O)c(O)c2n1CCN(Cc1ccc(Cl)c(Cl)c1)C2=O.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-6-carbaldehyde?
The InChIKey is CDHWPBYUDIECKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O4/c17-11-2-1-9(5-12(11)18)7-19-3-4-20-10(8-21)6-13(22)15(23)14(20)16(19)24/h1-2,5-6,8,23H,3-4,7H2.
What are the key properties of 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-6-carbaldehyde?
2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-6-carbaldehyde has a molecular weight of 367.19 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-6-carbaldehyde is sourced from PubChem (CID 54683309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).