1'-bromo-8'-chlorospiro[1,3-dioxolane-2,5'-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine]

C13H11BrClN3O2 — CID 155753131

IUPAC1'-bromo-8'-chlorospiro[1,3-dioxolane-2,5'-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine]
SMILESClc1ccc2c(c1)CC1(Cc3nnc(Br)n3-2)OCCO1
InChIInChI=1S/C13H11BrClN3O2/c14-12-17-16-11-7-13(19-3-4-20-13)6-8-5-9(15)1-2-10(8)18(11)12/h1-2,5H,3-4,6-7H2
InChIKeyFNJAQXMWYWXXMY-UHFFFAOYSA-N
MW356.61 g/mol
LogP2.52
Rot. Bonds

About 1'-bromo-8'-chlorospiro[1,3-dioxolane-2,5'-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine]

1'-bromo-8'-chlorospiro[1,3-dioxolane-2,5'-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine] (PubChem CID 155753131) has the molecular formula C13H11BrClN3O2 and a molecular weight of 356.61 g/mol. Its IUPAC name is 1'-bromo-8'-chlorospiro[1,3-dioxolane-2,5'-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine].

Molecular Properties

Compound Name1'-bromo-8'-chlorospiro[1,3-dioxolane-2,5'-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine]
PubChem CID155753131
Molecular FormulaC13H11BrClN3O2
Molecular Weight356.61 g/mol
Exact Mass354.97
IUPAC Name1'-bromo-8'-chlorospiro[1,3-dioxolane-2,5'-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine]
SMILESClc1ccc2c(c1)CC1(Cc3nnc(Br)n3-2)OCCO1
InChIInChI=1S/C13H11BrClN3O2/c14-12-17-16-11-7-13(19-3-4-20-13)6-8-5-9(15)1-2-10(8)18(11)12/h1-2,5H,3-4,6-7H2
InChIKeyFNJAQXMWYWXXMY-UHFFFAOYSA-N
XLogP2.52
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.61
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-bromo-8'-chlorospiro[1,3-dioxolane-2,5'-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine]?
The IUPAC name of 1'-bromo-8'-chlorospiro[1,3-dioxolane-2,5'-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine] (CID 155753131) is 1'-bromo-8'-chlorospiro[1,3-dioxolane-2,5'-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine].
What is the SMILES notation for 1'-bromo-8'-chlorospiro[1,3-dioxolane-2,5'-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine]?
The canonical SMILES for 1'-bromo-8'-chlorospiro[1,3-dioxolane-2,5'-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine] is Clc1ccc2c(c1)CC1(Cc3nnc(Br)n3-2)OCCO1.
What is the InChIKey of 1'-bromo-8'-chlorospiro[1,3-dioxolane-2,5'-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine]?
The InChIKey is FNJAQXMWYWXXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN3O2/c14-12-17-16-11-7-13(19-3-4-20-13)6-8-5-9(15)1-2-10(8)18(11)12/h1-2,5H,3-4,6-7H2.
What are the key properties of 1'-bromo-8'-chlorospiro[1,3-dioxolane-2,5'-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine]?
1'-bromo-8'-chlorospiro[1,3-dioxolane-2,5'-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine] has a molecular weight of 356.61 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-bromo-8'-chlorospiro[1,3-dioxolane-2,5'-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine] is sourced from PubChem (CID 155753131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).