(2,4-difluorocyclobutyl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate

C10H9F2N5O3 — CID 170243001

IUPAC(2,4-difluorocyclobutyl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
SMILESCn1nnc2c(C(=O)OC3C(F)CC3F)ncn2c1=O
InChIInChI=1S/C10H9F2N5O3/c1-16-10(19)17-3-13-6(8(17)14-15-16)9(18)20-7-4(11)2-5(7)12/h3-5,7H,2H2,1H3
InChIKeyJHSISKXFTRRSCJ-UHFFFAOYSA-N
MW285.21 g/mol
LogP-0.57
Rot. Bonds2

About (2,4-difluorocyclobutyl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate

(2,4-difluorocyclobutyl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate (PubChem CID 170243001) has the molecular formula C10H9F2N5O3 and a molecular weight of 285.21 g/mol. Its IUPAC name is (2,4-difluorocyclobutyl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate.

Molecular Properties

Compound Name(2,4-difluorocyclobutyl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
PubChem CID170243001
Molecular FormulaC10H9F2N5O3
Molecular Weight285.21 g/mol
Exact Mass285.07
IUPAC Name(2,4-difluorocyclobutyl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
SMILESCn1nnc2c(C(=O)OC3C(F)CC3F)ncn2c1=O
InChIInChI=1S/C10H9F2N5O3/c1-16-10(19)17-3-13-6(8(17)14-15-16)9(18)20-7-4(11)2-5(7)12/h3-5,7H,2H2,1H3
InChIKeyJHSISKXFTRRSCJ-UHFFFAOYSA-N
XLogP-0.57
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2,4-difluorocyclobutyl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
The IUPAC name of (2,4-difluorocyclobutyl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate (CID 170243001) is (2,4-difluorocyclobutyl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate.
What is the SMILES notation for (2,4-difluorocyclobutyl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
The canonical SMILES for (2,4-difluorocyclobutyl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate is Cn1nnc2c(C(=O)OC3C(F)CC3F)ncn2c1=O.
What is the InChIKey of (2,4-difluorocyclobutyl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
The InChIKey is JHSISKXFTRRSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N5O3/c1-16-10(19)17-3-13-6(8(17)14-15-16)9(18)20-7-4(11)2-5(7)12/h3-5,7H,2H2,1H3.
What are the key properties of (2,4-difluorocyclobutyl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
(2,4-difluorocyclobutyl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate has a molecular weight of 285.21 g/mol, XLogP of -0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorocyclobutyl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate is sourced from PubChem (CID 170243001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).