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

C13H14BrNO3 — CID 17403886

IUPACN-[1-(2-bromophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCC(NC(=O)C1=COCCO1)c1ccccc1Br
InChIInChI=1S/C13H14BrNO3/c1-9(10-4-2-3-5-11(10)14)15-13(16)12-8-17-6-7-18-12/h2-5,8-9H,6-7H2,1H3,(H,15,16)
InChIKeyWQVPZAAYKCZINF-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.51
Rot. Bonds3

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

N-[1-(2-bromophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 17403886) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[1-(2-bromophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID17403886
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC NameN-[1-(2-bromophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCC(NC(=O)C1=COCCO1)c1ccccc1Br
InChIInChI=1S/C13H14BrNO3/c1-9(10-4-2-3-5-11(10)14)15-13(16)12-8-17-6-7-18-12/h2-5,8-9H,6-7H2,1H3,(H,15,16)
InChIKeyWQVPZAAYKCZINF-UHFFFAOYSA-N
XLogP2.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2,4-difluorophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 18083912
2-bromo-N-[1-(2-bromophenyl)ethyl]benzamide
CID 42998507
4-bromo-N-[1-(2-bromophenyl)ethyl]benzamide
CID 55027225
N-[(1S)-1-(2-bromophenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 9220088
N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 41090864
N-[1-(2-bromophenyl)ethyl]-2-chlorobenzamide
CID 42998565
N-[(1R)-1-(2-bromophenyl)ethyl]-2-iodobenzamide
CID 26085546
N-[1-(2-bromophenyl)ethyl]cyclopropanecarboxamide
CID 18111915
N-[(1R)-1-(2-bromophenyl)ethyl]cyclopropanecarboxamide
CID 9220068
N-[(1S)-1-(2-bromophenyl)ethyl]-3,5-difluorobenzamide
CID 8759706
N-[1-(2-bromophenyl)ethyl]-2-(methylamino)benzamide
CID 60706338
N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 1008392

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[1-(2-bromophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 17403886) is N-[1-(2-bromophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[1-(2-bromophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[1-(2-bromophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is CC(NC(=O)C1=COCCO1)c1ccccc1Br.
What is the InChIKey of N-[1-(2-bromophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is WQVPZAAYKCZINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-9(10-4-2-3-5-11(10)14)15-13(16)12-8-17-6-7-18-12/h2-5,8-9H,6-7H2,1H3,(H,15,16).
What are the key properties of N-[1-(2-bromophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[1-(2-bromophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 312.16 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 17403886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).