2-(6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl)-5-methyl-1H-imidazole-4-carboxylic acid

C14H12ClN3O4 — CID 139666301

IUPAC2-(6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl)-5-methyl-1H-imidazole-4-carboxylic acid
SMILESCc1[nH]c(-c2cc(Cl)cc3c2OCC(=O)N3C)nc1C(=O)O
InChIInChI=1S/C14H12ClN3O4/c1-6-11(14(20)21)17-13(16-6)8-3-7(15)4-9-12(8)22-5-10(19)18(9)2/h3-4H,5H2,1-2H3,(H,16,17)(H,20,21)
InChIKeyVKGYIQMIMWQBHE-UHFFFAOYSA-N
MW321.72 g/mol
LogP2.09
Rot. Bonds2

About 2-(6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl)-5-methyl-1H-imidazole-4-carboxylic acid

2-(6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl)-5-methyl-1H-imidazole-4-carboxylic acid (PubChem CID 139666301) has the molecular formula C14H12ClN3O4 and a molecular weight of 321.72 g/mol. Its IUPAC name is 2-(6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl)-5-methyl-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl)-5-methyl-1H-imidazole-4-carboxylic acid
PubChem CID139666301
Molecular FormulaC14H12ClN3O4
Molecular Weight321.72 g/mol
Exact Mass321.05
IUPAC Name2-(6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl)-5-methyl-1H-imidazole-4-carboxylic acid
SMILESCc1[nH]c(-c2cc(Cl)cc3c2OCC(=O)N3C)nc1C(=O)O
InChIInChI=1S/C14H12ClN3O4/c1-6-11(14(20)21)17-13(16-6)8-3-7(15)4-9-12(8)22-5-10(19)18(9)2/h3-4H,5H2,1-2H3,(H,16,17)(H,20,21)
InChIKeyVKGYIQMIMWQBHE-UHFFFAOYSA-N
XLogP2.09
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl)-5-methyl-1H-imidazole-4-carboxylic acid?
The IUPAC name of 2-(6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl)-5-methyl-1H-imidazole-4-carboxylic acid (CID 139666301) is 2-(6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl)-5-methyl-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 2-(6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl)-5-methyl-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 2-(6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl)-5-methyl-1H-imidazole-4-carboxylic acid is Cc1[nH]c(-c2cc(Cl)cc3c2OCC(=O)N3C)nc1C(=O)O.
What is the InChIKey of 2-(6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl)-5-methyl-1H-imidazole-4-carboxylic acid?
The InChIKey is VKGYIQMIMWQBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O4/c1-6-11(14(20)21)17-13(16-6)8-3-7(15)4-9-12(8)22-5-10(19)18(9)2/h3-4H,5H2,1-2H3,(H,16,17)(H,20,21).
What are the key properties of 2-(6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl)-5-methyl-1H-imidazole-4-carboxylic acid?
2-(6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl)-5-methyl-1H-imidazole-4-carboxylic acid has a molecular weight of 321.72 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl)-5-methyl-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 139666301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).