6-(4-iodopyrazol-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline

C14H10IN3O2 — CID 106541311

IUPAC6-(4-iodopyrazol-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline
SMILESIc1cnn(-c2nccc3cc4c(cc23)OCCO4)c1
InChIInChI=1S/C14H10IN3O2/c15-10-7-17-18(8-10)14-11-6-13-12(19-3-4-20-13)5-9(11)1-2-16-14/h1-2,5-8H,3-4H2
InChIKeyCEZUAVKHEOGAKZ-UHFFFAOYSA-N
MW379.16 g/mol
LogP2.80
Rot. Bonds1

About 6-(4-iodopyrazol-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline

6-(4-iodopyrazol-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline (PubChem CID 106541311) has the molecular formula C14H10IN3O2 and a molecular weight of 379.16 g/mol. Its IUPAC name is 6-(4-iodopyrazol-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline.

Molecular Properties

Compound Name6-(4-iodopyrazol-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline
PubChem CID106541311
Molecular FormulaC14H10IN3O2
Molecular Weight379.16 g/mol
Exact Mass378.98
IUPAC Name6-(4-iodopyrazol-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline
SMILESIc1cnn(-c2nccc3cc4c(cc23)OCCO4)c1
InChIInChI=1S/C14H10IN3O2/c15-10-7-17-18(8-10)14-11-6-13-12(19-3-4-20-13)5-9(11)1-2-16-14/h1-2,5-8H,3-4H2
InChIKeyCEZUAVKHEOGAKZ-UHFFFAOYSA-N
XLogP2.80
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.16
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-iodopyrazol-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline?
The IUPAC name of 6-(4-iodopyrazol-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline (CID 106541311) is 6-(4-iodopyrazol-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline.
What is the SMILES notation for 6-(4-iodopyrazol-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline?
The canonical SMILES for 6-(4-iodopyrazol-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline is Ic1cnn(-c2nccc3cc4c(cc23)OCCO4)c1.
What is the InChIKey of 6-(4-iodopyrazol-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline?
The InChIKey is CEZUAVKHEOGAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10IN3O2/c15-10-7-17-18(8-10)14-11-6-13-12(19-3-4-20-13)5-9(11)1-2-16-14/h1-2,5-8H,3-4H2.
What are the key properties of 6-(4-iodopyrazol-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline?
6-(4-iodopyrazol-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline has a molecular weight of 379.16 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-iodopyrazol-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline is sourced from PubChem (CID 106541311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).