3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one

C18H20N4O2 — CID 2109652

IUPAC3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
SMILESCCCn1c(C)cc(C(=O)Cn2nnc3ccccc3c2=O)c1C
InChIInChI=1S/C18H20N4O2/c1-4-9-21-12(2)10-15(13(21)3)17(23)11-22-18(24)14-7-5-6-8-16(14)19-20-22/h5-8,10H,4,9,11H2,1-3H3
InChIKeyPULPEHGUQAKCIW-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.50
Rot. Bonds5

About 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one

3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one (PubChem CID 2109652) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
PubChem CID2109652
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
SMILESCCCn1c(C)cc(C(=O)Cn2nnc3ccccc3c2=O)c1C
InChIInChI=1S/C18H20N4O2/c1-4-9-21-12(2)10-15(13(21)3)17(23)11-22-18(24)14-7-5-6-8-16(14)19-20-22/h5-8,10H,4,9,11H2,1-3H3
InChIKeyPULPEHGUQAKCIW-UHFFFAOYSA-N
XLogP2.50
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one (CID 2109652) is 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one is CCCn1c(C)cc(C(=O)Cn2nnc3ccccc3c2=O)c1C.
What is the InChIKey of 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is PULPEHGUQAKCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-4-9-21-12(2)10-15(13(21)3)17(23)11-22-18(24)14-7-5-6-8-16(14)19-20-22/h5-8,10H,4,9,11H2,1-3H3.
What are the key properties of 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one?
3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 324.38 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2109652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).