5-chloro-3,8-dimethyl-[1,3]oxazolo[5,4-g]phthalazin-2-one

C11H8ClN3O2 — CID 167310757

IUPAC5-chloro-3,8-dimethyl-[1,3]oxazolo[5,4-g]phthalazin-2-one
SMILESCc1nnc(Cl)c2cc3c(cc12)oc(=O)n3C
InChIInChI=1S/C11H8ClN3O2/c1-5-6-4-9-8(15(2)11(16)17-9)3-7(6)10(12)14-13-5/h3-4H,1-2H3
InChIKeyMRJWTBWYMLQKGD-UHFFFAOYSA-N
MW249.66 g/mol
LogP2.04
Rot. Bonds

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

5-chloro-3,8-dimethyl-[1,3]oxazolo[5,4-g]phthalazin-2-one (PubChem CID 167310757) has the molecular formula C11H8ClN3O2 and a molecular weight of 249.66 g/mol. Its IUPAC name is 5-chloro-3,8-dimethyl-[1,3]oxazolo[5,4-g]phthalazin-2-one.

Molecular Properties

Compound Name5-chloro-3,8-dimethyl-[1,3]oxazolo[5,4-g]phthalazin-2-one
PubChem CID167310757
Molecular FormulaC11H8ClN3O2
Molecular Weight249.66 g/mol
Exact Mass249.03
IUPAC Name5-chloro-3,8-dimethyl-[1,3]oxazolo[5,4-g]phthalazin-2-one
SMILESCc1nnc(Cl)c2cc3c(cc12)oc(=O)n3C
InChIInChI=1S/C11H8ClN3O2/c1-5-6-4-9-8(15(2)11(16)17-9)3-7(6)10(12)14-13-5/h3-4H,1-2H3
InChIKeyMRJWTBWYMLQKGD-UHFFFAOYSA-N
XLogP2.04
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.66
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,8-dimethyl-[1,3]oxazolo[5,4-g]phthalazin-2-one?
The IUPAC name of 5-chloro-3,8-dimethyl-[1,3]oxazolo[5,4-g]phthalazin-2-one (CID 167310757) is 5-chloro-3,8-dimethyl-[1,3]oxazolo[5,4-g]phthalazin-2-one.
What is the SMILES notation for 5-chloro-3,8-dimethyl-[1,3]oxazolo[5,4-g]phthalazin-2-one?
The canonical SMILES for 5-chloro-3,8-dimethyl-[1,3]oxazolo[5,4-g]phthalazin-2-one is Cc1nnc(Cl)c2cc3c(cc12)oc(=O)n3C.
What is the InChIKey of 5-chloro-3,8-dimethyl-[1,3]oxazolo[5,4-g]phthalazin-2-one?
The InChIKey is MRJWTBWYMLQKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O2/c1-5-6-4-9-8(15(2)11(16)17-9)3-7(6)10(12)14-13-5/h3-4H,1-2H3.
What are the key properties of 5-chloro-3,8-dimethyl-[1,3]oxazolo[5,4-g]phthalazin-2-one?
5-chloro-3,8-dimethyl-[1,3]oxazolo[5,4-g]phthalazin-2-one has a molecular weight of 249.66 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,8-dimethyl-[1,3]oxazolo[5,4-g]phthalazin-2-one is sourced from PubChem (CID 167310757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).