3-bromo-N-(1,4-dioxan-2-ylmethyl)benzamide

C12H14BrNO3 — CID 54908965

IUPAC3-bromo-N-(1,4-dioxan-2-ylmethyl)benzamide
SMILESO=C(NCC1COCCO1)c1cccc(Br)c1
InChIInChI=1S/C12H14BrNO3/c13-10-3-1-2-9(6-10)12(15)14-7-11-8-16-4-5-17-11/h1-3,6,11H,4-5,7-8H2,(H,14,15)
InChIKeyNCQDNIDNXGXDFC-UHFFFAOYSA-N
MW300.15 g/mol
LogP1.59
Rot. Bonds3

About 3-bromo-N-(1,4-dioxan-2-ylmethyl)benzamide

3-bromo-N-(1,4-dioxan-2-ylmethyl)benzamide (PubChem CID 54908965) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 3-bromo-N-(1,4-dioxan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(1,4-dioxan-2-ylmethyl)benzamide
PubChem CID54908965
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name3-bromo-N-(1,4-dioxan-2-ylmethyl)benzamide
SMILESO=C(NCC1COCCO1)c1cccc(Br)c1
InChIInChI=1S/C12H14BrNO3/c13-10-3-1-2-9(6-10)12(15)14-7-11-8-16-4-5-17-11/h1-3,6,11H,4-5,7-8H2,(H,14,15)
InChIKeyNCQDNIDNXGXDFC-UHFFFAOYSA-N
XLogP1.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(oxiran-2-ylmethyl)benzamide
CID 102548436
N-(1,4-dioxan-2-ylmethyl)-3-sulfanylbenzamide
CID 107023717
N-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide
CID 113358419
3-[3-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76907237
N-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
CID 95861904
4-(aminomethyl)-N-(1,4-dioxan-2-ylmethyl)benzamide;hydrochloride
CID 119295756
N-(1,4-dioxan-2-ylmethyl)-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
CID 104614671
4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 54908262
N-(1,4-dioxan-2-ylmethyl)-2-hydroxybenzamide
CID 54908963
N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-2-methylbenzamide
CID 82829560
N-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(furan-3-ylmethylsulfamoyl)benzamide
CID 97193975
2-(3-aminophenyl)-N-(1,4-dioxan-2-ylmethyl)acetamide
CID 55083536

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1,4-dioxan-2-ylmethyl)benzamide?
The IUPAC name of 3-bromo-N-(1,4-dioxan-2-ylmethyl)benzamide (CID 54908965) is 3-bromo-N-(1,4-dioxan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-bromo-N-(1,4-dioxan-2-ylmethyl)benzamide?
The canonical SMILES for 3-bromo-N-(1,4-dioxan-2-ylmethyl)benzamide is O=C(NCC1COCCO1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(1,4-dioxan-2-ylmethyl)benzamide?
The InChIKey is NCQDNIDNXGXDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c13-10-3-1-2-9(6-10)12(15)14-7-11-8-16-4-5-17-11/h1-3,6,11H,4-5,7-8H2,(H,14,15).
What are the key properties of 3-bromo-N-(1,4-dioxan-2-ylmethyl)benzamide?
3-bromo-N-(1,4-dioxan-2-ylmethyl)benzamide has a molecular weight of 300.15 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1,4-dioxan-2-ylmethyl)benzamide is sourced from PubChem (CID 54908965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).