5-(7-chloro-3-ethyl-4-methyl-2H-1,4-benzoxazin-3-yl)-1,4-dihydropyrazine-2,3-dione

C15H16ClN3O3 — CID 166951983

IUPAC5-(7-chloro-3-ethyl-4-methyl-2H-1,4-benzoxazin-3-yl)-1,4-dihydropyrazine-2,3-dione
SMILESCCC1(c2c[nH]c(=O)c(=O)[nH]2)COc2cc(Cl)ccc2N1C
InChIInChI=1S/C15H16ClN3O3/c1-3-15(12-7-17-13(20)14(21)18-12)8-22-11-6-9(16)4-5-10(11)19(15)2/h4-7H,3,8H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyMVUVOMMIYAUXGI-UHFFFAOYSA-N
MW321.76 g/mol
LogP1.85
Rot. Bonds2

About 5-(7-chloro-3-ethyl-4-methyl-2H-1,4-benzoxazin-3-yl)-1,4-dihydropyrazine-2,3-dione

5-(7-chloro-3-ethyl-4-methyl-2H-1,4-benzoxazin-3-yl)-1,4-dihydropyrazine-2,3-dione (PubChem CID 166951983) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 5-(7-chloro-3-ethyl-4-methyl-2H-1,4-benzoxazin-3-yl)-1,4-dihydropyrazine-2,3-dione.

Molecular Properties

Compound Name5-(7-chloro-3-ethyl-4-methyl-2H-1,4-benzoxazin-3-yl)-1,4-dihydropyrazine-2,3-dione
PubChem CID166951983
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name5-(7-chloro-3-ethyl-4-methyl-2H-1,4-benzoxazin-3-yl)-1,4-dihydropyrazine-2,3-dione
SMILESCCC1(c2c[nH]c(=O)c(=O)[nH]2)COc2cc(Cl)ccc2N1C
InChIInChI=1S/C15H16ClN3O3/c1-3-15(12-7-17-13(20)14(21)18-12)8-22-11-6-9(16)4-5-10(11)19(15)2/h4-7H,3,8H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyMVUVOMMIYAUXGI-UHFFFAOYSA-N
XLogP1.85
TPSA78.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(7-chloro-3-ethyl-4-methyl-2H-1,4-benzoxazin-3-yl)-1,4-dihydropyrazine-2,3-dione?
The IUPAC name of 5-(7-chloro-3-ethyl-4-methyl-2H-1,4-benzoxazin-3-yl)-1,4-dihydropyrazine-2,3-dione (CID 166951983) is 5-(7-chloro-3-ethyl-4-methyl-2H-1,4-benzoxazin-3-yl)-1,4-dihydropyrazine-2,3-dione.
What is the SMILES notation for 5-(7-chloro-3-ethyl-4-methyl-2H-1,4-benzoxazin-3-yl)-1,4-dihydropyrazine-2,3-dione?
The canonical SMILES for 5-(7-chloro-3-ethyl-4-methyl-2H-1,4-benzoxazin-3-yl)-1,4-dihydropyrazine-2,3-dione is CCC1(c2c[nH]c(=O)c(=O)[nH]2)COc2cc(Cl)ccc2N1C.
What is the InChIKey of 5-(7-chloro-3-ethyl-4-methyl-2H-1,4-benzoxazin-3-yl)-1,4-dihydropyrazine-2,3-dione?
The InChIKey is MVUVOMMIYAUXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-3-15(12-7-17-13(20)14(21)18-12)8-22-11-6-9(16)4-5-10(11)19(15)2/h4-7H,3,8H2,1-2H3,(H,17,20)(H,18,21).
What are the key properties of 5-(7-chloro-3-ethyl-4-methyl-2H-1,4-benzoxazin-3-yl)-1,4-dihydropyrazine-2,3-dione?
5-(7-chloro-3-ethyl-4-methyl-2H-1,4-benzoxazin-3-yl)-1,4-dihydropyrazine-2,3-dione has a molecular weight of 321.76 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-chloro-3-ethyl-4-methyl-2H-1,4-benzoxazin-3-yl)-1,4-dihydropyrazine-2,3-dione is sourced from PubChem (CID 166951983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).