3-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzamide

C13H16BrNO3 — CID 103849475

IUPAC3-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2(O)CCOC2)cc1Br
InChIInChI=1S/C13H16BrNO3/c1-9-2-3-10(6-11(9)14)12(16)15-7-13(17)4-5-18-8-13/h2-3,6,17H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyGUSPOCGLEUHSPO-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.64
Rot. Bonds3

About 3-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzamide

3-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzamide (PubChem CID 103849475) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzamide
PubChem CID103849475
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name3-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2(O)CCOC2)cc1Br
InChIInChI=1S/C13H16BrNO3/c1-9-2-3-10(6-11(9)14)12(16)15-7-13(17)4-5-18-8-13/h2-3,6,17H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyGUSPOCGLEUHSPO-UHFFFAOYSA-N
XLogP1.64
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide
CID 111596827
N-[(3-hydroxyoxolan-3-yl)methyl]naphthalene-2-carboxamide
CID 103848682
3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzamide
CID 79040021
3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzamide
CID 71989568
N-[(3-hydroxyoxolan-3-yl)methyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 103849205
5-chloro-N-[(3-hydroxyoxolan-3-yl)methyl]-2-methylbenzamide
CID 113337983
3-hydroxy-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methoxybenzamide
CID 103849817
5-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]furan-3-carboxamide
CID 84590622
4-amino-3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 106099036
1-[[(3-bromo-4-methylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113312051
3-bromo-4-methyl-N-[(1-methylcyclopentyl)methyl]benzamide
CID 81472478
4-amino-N-[(3-hydroxyoxolan-3-yl)methyl]-3-methoxybenzamide
CID 106099007

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzamide?
The IUPAC name of 3-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzamide (CID 103849475) is 3-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzamide is Cc1ccc(C(=O)NCC2(O)CCOC2)cc1Br.
What is the InChIKey of 3-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzamide?
The InChIKey is GUSPOCGLEUHSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-9-2-3-10(6-11(9)14)12(16)15-7-13(17)4-5-18-8-13/h2-3,6,17H,4-5,7-8H2,1H3,(H,15,16).
What are the key properties of 3-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzamide?
3-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzamide has a molecular weight of 314.18 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzamide is sourced from PubChem (CID 103849475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).