2,5-dibromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide

C12H13Br2NO3 — CID 104920466

IUPAC2,5-dibromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
SMILESO=C(NCC1(O)CCOC1)c1cc(Br)ccc1Br
InChIInChI=1S/C12H13Br2NO3/c13-8-1-2-10(14)9(5-8)11(16)15-6-12(17)3-4-18-7-12/h1-2,5,17H,3-4,6-7H2,(H,15,16)
InChIKeyWHSXFGXJRDBYRP-UHFFFAOYSA-N
MW379.05 g/mol
LogP2.09
Rot. Bonds3

About 2,5-dibromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide

2,5-dibromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide (PubChem CID 104920466) has the molecular formula C12H13Br2NO3 and a molecular weight of 379.05 g/mol. Its IUPAC name is 2,5-dibromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide.

Molecular Properties

Compound Name2,5-dibromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
PubChem CID104920466
Molecular FormulaC12H13Br2NO3
Molecular Weight379.05 g/mol
Exact Mass376.93
IUPAC Name2,5-dibromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
SMILESO=C(NCC1(O)CCOC1)c1cc(Br)ccc1Br
InChIInChI=1S/C12H13Br2NO3/c13-8-1-2-10(14)9(5-8)11(16)15-6-12(17)3-4-18-7-12/h1-2,5,17H,3-4,6-7H2,(H,15,16)
InChIKeyWHSXFGXJRDBYRP-UHFFFAOYSA-N
XLogP2.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.05
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[[(3R)-3-hydroxyoxolan-3-yl]methyl]-5-methoxybenzamide
CID 129397711
2,5-dibromo-N-[(1-hydroxycyclopentyl)methyl]benzamide
CID 114372464
2-(4-bromophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]acetamide
CID 113337956
2,5-dichloro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 103848688
3-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzamide
CID 103849475
2,5-dibromo-N-(3-methyloxolan-3-yl)benzamide
CID 114372910
2,5-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 113337991
5-chloro-N-[(3-hydroxyoxolan-3-yl)methyl]-2-methylbenzamide
CID 113337983
2,5-dibromo-N-[(1-methylcyclopentyl)methyl]benzamide
CID 114372364
5-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]furan-3-carboxamide
CID 84590622
2-chloro-4,5-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 103848658
3-amino-N-[(3-hydroxyoxolan-3-yl)methyl]naphthalene-2-carboxamide
CID 106101486

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide?
The IUPAC name of 2,5-dibromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide (CID 104920466) is 2,5-dibromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide.
What is the SMILES notation for 2,5-dibromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide?
The canonical SMILES for 2,5-dibromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide is O=C(NCC1(O)CCOC1)c1cc(Br)ccc1Br.
What is the InChIKey of 2,5-dibromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide?
The InChIKey is WHSXFGXJRDBYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO3/c13-8-1-2-10(14)9(5-8)11(16)15-6-12(17)3-4-18-7-12/h1-2,5,17H,3-4,6-7H2,(H,15,16).
What are the key properties of 2,5-dibromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide?
2,5-dibromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide has a molecular weight of 379.05 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide is sourced from PubChem (CID 104920466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).