5-chloro-8-methyl-3-propan-2-yl-[1,3]oxazolo[5,4-g]phthalazin-2-one

C13H12ClN3O2 — CID 167310890

IUPAC5-chloro-8-methyl-3-propan-2-yl-[1,3]oxazolo[5,4-g]phthalazin-2-one
SMILESCc1nnc(Cl)c2cc3c(cc12)oc(=O)n3C(C)C
InChIInChI=1S/C13H12ClN3O2/c1-6(2)17-10-4-9-8(5-11(10)19-13(17)18)7(3)15-16-12(9)14/h4-6H,1-3H3
InChIKeyOUBQYGHCUFSLCP-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.08
Rot. Bonds1

About 5-chloro-8-methyl-3-propan-2-yl-[1,3]oxazolo[5,4-g]phthalazin-2-one

5-chloro-8-methyl-3-propan-2-yl-[1,3]oxazolo[5,4-g]phthalazin-2-one (PubChem CID 167310890) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 5-chloro-8-methyl-3-propan-2-yl-[1,3]oxazolo[5,4-g]phthalazin-2-one.

Molecular Properties

Compound Name5-chloro-8-methyl-3-propan-2-yl-[1,3]oxazolo[5,4-g]phthalazin-2-one
PubChem CID167310890
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name5-chloro-8-methyl-3-propan-2-yl-[1,3]oxazolo[5,4-g]phthalazin-2-one
SMILESCc1nnc(Cl)c2cc3c(cc12)oc(=O)n3C(C)C
InChIInChI=1S/C13H12ClN3O2/c1-6(2)17-10-4-9-8(5-11(10)19-13(17)18)7(3)15-16-12(9)14/h4-6H,1-3H3
InChIKeyOUBQYGHCUFSLCP-UHFFFAOYSA-N
XLogP3.08
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-8-methyl-3-propan-2-yl-[1,3]oxazolo[5,4-g]phthalazin-2-one?
The IUPAC name of 5-chloro-8-methyl-3-propan-2-yl-[1,3]oxazolo[5,4-g]phthalazin-2-one (CID 167310890) is 5-chloro-8-methyl-3-propan-2-yl-[1,3]oxazolo[5,4-g]phthalazin-2-one.
What is the SMILES notation for 5-chloro-8-methyl-3-propan-2-yl-[1,3]oxazolo[5,4-g]phthalazin-2-one?
The canonical SMILES for 5-chloro-8-methyl-3-propan-2-yl-[1,3]oxazolo[5,4-g]phthalazin-2-one is Cc1nnc(Cl)c2cc3c(cc12)oc(=O)n3C(C)C.
What is the InChIKey of 5-chloro-8-methyl-3-propan-2-yl-[1,3]oxazolo[5,4-g]phthalazin-2-one?
The InChIKey is OUBQYGHCUFSLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-6(2)17-10-4-9-8(5-11(10)19-13(17)18)7(3)15-16-12(9)14/h4-6H,1-3H3.
What are the key properties of 5-chloro-8-methyl-3-propan-2-yl-[1,3]oxazolo[5,4-g]phthalazin-2-one?
5-chloro-8-methyl-3-propan-2-yl-[1,3]oxazolo[5,4-g]phthalazin-2-one has a molecular weight of 277.71 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8-methyl-3-propan-2-yl-[1,3]oxazolo[5,4-g]phthalazin-2-one is sourced from PubChem (CID 167310890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).