3-(3-benzoyl-[1,3]dioxolo[4,5-f]indazol-1-yl)propanenitrile

C18H13N3O3 — CID 134956291

IUPAC3-(3-benzoyl-[1,3]dioxolo[4,5-f]indazol-1-yl)propanenitrile
SMILESN#CCCn1nc(C(=O)c2ccccc2)c2cc3c(cc21)OCO3
InChIInChI=1S/C18H13N3O3/c19-7-4-8-21-14-10-16-15(23-11-24-16)9-13(14)17(20-21)18(22)12-5-2-1-3-6-12/h1-3,5-6,9-10H,4,8,11H2
InChIKeyWIZWCPSAYGSFLL-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.91
Rot. Bonds4

About 3-(3-benzoyl-[1,3]dioxolo[4,5-f]indazol-1-yl)propanenitrile

3-(3-benzoyl-[1,3]dioxolo[4,5-f]indazol-1-yl)propanenitrile (PubChem CID 134956291) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 3-(3-benzoyl-[1,3]dioxolo[4,5-f]indazol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(3-benzoyl-[1,3]dioxolo[4,5-f]indazol-1-yl)propanenitrile
PubChem CID134956291
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name3-(3-benzoyl-[1,3]dioxolo[4,5-f]indazol-1-yl)propanenitrile
SMILESN#CCCn1nc(C(=O)c2ccccc2)c2cc3c(cc21)OCO3
InChIInChI=1S/C18H13N3O3/c19-7-4-8-21-14-10-16-15(23-11-24-16)9-13(14)17(20-21)18(22)12-5-2-1-3-6-12/h1-3,5-6,9-10H,4,8,11H2
InChIKeyWIZWCPSAYGSFLL-UHFFFAOYSA-N
XLogP2.91
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-benzoyl-[1,3]dioxolo[4,5-f]indazol-1-yl)propanenitrile?
The IUPAC name of 3-(3-benzoyl-[1,3]dioxolo[4,5-f]indazol-1-yl)propanenitrile (CID 134956291) is 3-(3-benzoyl-[1,3]dioxolo[4,5-f]indazol-1-yl)propanenitrile.
What is the SMILES notation for 3-(3-benzoyl-[1,3]dioxolo[4,5-f]indazol-1-yl)propanenitrile?
The canonical SMILES for 3-(3-benzoyl-[1,3]dioxolo[4,5-f]indazol-1-yl)propanenitrile is N#CCCn1nc(C(=O)c2ccccc2)c2cc3c(cc21)OCO3.
What is the InChIKey of 3-(3-benzoyl-[1,3]dioxolo[4,5-f]indazol-1-yl)propanenitrile?
The InChIKey is WIZWCPSAYGSFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c19-7-4-8-21-14-10-16-15(23-11-24-16)9-13(14)17(20-21)18(22)12-5-2-1-3-6-12/h1-3,5-6,9-10H,4,8,11H2.
What are the key properties of 3-(3-benzoyl-[1,3]dioxolo[4,5-f]indazol-1-yl)propanenitrile?
3-(3-benzoyl-[1,3]dioxolo[4,5-f]indazol-1-yl)propanenitrile has a molecular weight of 319.32 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzoyl-[1,3]dioxolo[4,5-f]indazol-1-yl)propanenitrile is sourced from PubChem (CID 134956291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).