N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide

C13H10BrN3O4 — CID 7533343

IUPACN-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1nnc(-c2ccc(Br)cc2)o1)C1=COCCO1
InChIInChI=1S/C13H10BrN3O4/c14-9-3-1-8(2-4-9)12-16-17-13(21-12)15-11(18)10-7-19-5-6-20-10/h1-4,7H,5-6H2,(H,15,17,18)
InChIKeyANFMPQOCJMWZDU-UHFFFAOYSA-N
MW352.14 g/mol
LogP2.33
Rot. Bonds3

About N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide

N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 7533343) has the molecular formula C13H10BrN3O4 and a molecular weight of 352.14 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID7533343
Molecular FormulaC13H10BrN3O4
Molecular Weight352.14 g/mol
Exact Mass350.99
IUPAC NameN-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1nnc(-c2ccc(Br)cc2)o1)C1=COCCO1
InChIInChI=1S/C13H10BrN3O4/c14-9-3-1-8(2-4-9)12-16-17-13(21-12)15-11(18)10-7-19-5-6-20-10/h1-4,7H,5-6H2,(H,15,17,18)
InChIKeyANFMPQOCJMWZDU-UHFFFAOYSA-N
XLogP2.33
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 7533343) is N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide is O=C(Nc1nnc(-c2ccc(Br)cc2)o1)C1=COCCO1.
What is the InChIKey of N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is ANFMPQOCJMWZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O4/c14-9-3-1-8(2-4-9)12-16-17-13(21-12)15-11(18)10-7-19-5-6-20-10/h1-4,7H,5-6H2,(H,15,17,18).
What are the key properties of N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 352.14 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 7533343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).