N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide

C13H14BrNO3 — CID 60793250

IUPACN-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCc1cc(Br)cc(C)c1NC(=O)C1=COCCO1
InChIInChI=1S/C13H14BrNO3/c1-8-5-10(14)6-9(2)12(8)15-13(16)11-7-17-3-4-18-11/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKeyGUZOOMVEWXUAKZ-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.89
Rot. Bonds2

About N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide

N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 60793250) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID60793250
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC NameN-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCc1cc(Br)cc(C)c1NC(=O)C1=COCCO1
InChIInChI=1S/C13H14BrNO3/c1-8-5-10(14)6-9(2)12(8)15-13(16)11-7-17-3-4-18-11/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKeyGUZOOMVEWXUAKZ-UHFFFAOYSA-N
XLogP2.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 18081378
N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5346241
5-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2,3-dimethylbenzoic acid
CID 63020360
3-bromo-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)benzoic acid
CID 63113038
N-(2-bromo-5-fluorophenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 103753527
N-(2-methyl-4-sulfamoylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 61131286
N-(2-methoxy-5-methylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7778280
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 18084530
N-(4-bromo-2,6-dimethylphenyl)-3-methylfuran-2-carboxamide
CID 60794252
N-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 16854778
N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 17446514
N-(4-bromo-2,6-dimethylphenyl)-2-methyl-1,3-oxazole-4-carboxamide
CID 100801901

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 60793250) is N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide is Cc1cc(Br)cc(C)c1NC(=O)C1=COCCO1.
What is the InChIKey of N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is GUZOOMVEWXUAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-8-5-10(14)6-9(2)12(8)15-13(16)11-7-17-3-4-18-11/h5-7H,3-4H2,1-2H3,(H,15,16).
What are the key properties of N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 312.16 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 60793250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).