1-[(2-chloro-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione

C12H10ClN3O4 — CID 62929785

IUPAC1-[(2-chloro-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(Cc2cc([N+](=O)[O-])ccc2Cl)c(=O)c1=O
InChIInChI=1S/C12H10ClN3O4/c1-14-4-5-15(12(18)11(14)17)7-8-6-9(16(19)20)2-3-10(8)13/h2-6H,7H2,1H3
InChIKeyNDTOIYSLJSMWFL-UHFFFAOYSA-N
MW295.68 g/mol
LogP1.16
Rot. Bonds3

About 1-[(2-chloro-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione

1-[(2-chloro-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione (PubChem CID 62929785) has the molecular formula C12H10ClN3O4 and a molecular weight of 295.68 g/mol. Its IUPAC name is 1-[(2-chloro-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione.

Molecular Properties

Compound Name1-[(2-chloro-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione
PubChem CID62929785
Molecular FormulaC12H10ClN3O4
Molecular Weight295.68 g/mol
Exact Mass295.04
IUPAC Name1-[(2-chloro-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(Cc2cc([N+](=O)[O-])ccc2Cl)c(=O)c1=O
InChIInChI=1S/C12H10ClN3O4/c1-14-4-5-15(12(18)11(14)17)7-8-6-9(16(19)20)2-3-10(8)13/h2-6H,7H2,1H3
InChIKeyNDTOIYSLJSMWFL-UHFFFAOYSA-N
XLogP1.16
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.68
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-amino-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione
CID 62929272
1-[(2-chloro-5-nitrophenyl)methyl]-3-nitropyridin-2-one
CID 62101627
3-[(2-chloro-5-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66339788
1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2,5-dione
CID 43169169
1-[(2-chloro-5-nitrophenyl)methyl]piperidine
CID 43350269
4-[(2-chloro-5-nitrophenyl)methyl]-1-methyl-1,4-diazepan-2-one
CID 102848288
1-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-1,4-diazepane
CID 2838717
1-[(2,5-dichlorophenyl)methyl]-3-methylimidazol-2-one
CID 116624451
1-[(2-chloro-5-nitrophenyl)methyl]-4-nitropyrazole
CID 43169178
1-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trimethylpyrazole
CID 61226749
1-[(5-amino-2-chlorophenyl)methyl]-3-methylimidazol-2-one
CID 80579178
4-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 26029399

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione?
The IUPAC name of 1-[(2-chloro-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione (CID 62929785) is 1-[(2-chloro-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione.
What is the SMILES notation for 1-[(2-chloro-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione?
The canonical SMILES for 1-[(2-chloro-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione is Cn1ccn(Cc2cc([N+](=O)[O-])ccc2Cl)c(=O)c1=O.
What is the InChIKey of 1-[(2-chloro-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione?
The InChIKey is NDTOIYSLJSMWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O4/c1-14-4-5-15(12(18)11(14)17)7-8-6-9(16(19)20)2-3-10(8)13/h2-6H,7H2,1H3.
What are the key properties of 1-[(2-chloro-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione?
1-[(2-chloro-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione has a molecular weight of 295.68 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione is sourced from PubChem (CID 62929785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).