3-bromo-2-chloro-N-[1-(oxolan-3-yl)ethyl]benzamide

C13H15BrClNO2 — CID 103990950

IUPAC3-bromo-2-chloro-N-[1-(oxolan-3-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(Br)c1Cl)C1CCOC1
InChIInChI=1S/C13H15BrClNO2/c1-8(9-5-6-18-7-9)16-13(17)10-3-2-4-11(14)12(10)15/h2-4,8-9H,5-7H2,1H3,(H,16,17)
InChIKeyDKCWBDSQVGCGJY-UHFFFAOYSA-N
MW332.63 g/mol
LogP3.26
Rot. Bonds3

About 3-bromo-2-chloro-N-[1-(oxolan-3-yl)ethyl]benzamide

3-bromo-2-chloro-N-[1-(oxolan-3-yl)ethyl]benzamide (PubChem CID 103990950) has the molecular formula C13H15BrClNO2 and a molecular weight of 332.63 g/mol. Its IUPAC name is 3-bromo-2-chloro-N-[1-(oxolan-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-2-chloro-N-[1-(oxolan-3-yl)ethyl]benzamide
PubChem CID103990950
Molecular FormulaC13H15BrClNO2
Molecular Weight332.63 g/mol
Exact Mass331.00
IUPAC Name3-bromo-2-chloro-N-[1-(oxolan-3-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(Br)c1Cl)C1CCOC1
InChIInChI=1S/C13H15BrClNO2/c1-8(9-5-6-18-7-9)16-13(17)10-3-2-4-11(14)12(10)15/h2-4,8-9H,5-7H2,1H3,(H,16,17)
InChIKeyDKCWBDSQVGCGJY-UHFFFAOYSA-N
XLogP3.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.63
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-6-fluoro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 113342855
2-iodo-3-methyl-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 113241559
5-chloro-2-fluoro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 113241572
2-chloro-5-hydroxy-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 106502198
2-bromo-5-methoxy-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 113241573
3-hydroxy-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 113366833
3-[[(1R)-1-[(3R)-oxolan-3-yl]ethyl]carbamoyl]benzoic acid
CID 124595766
2-fluoro-6-hydroxy-N-[(1S)-1-[(3R)-oxolan-3-yl]ethyl]benzamide
CID 99614822
2,3-dichloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 107189551
3-bromo-N-(1-cyclopropylethyl)-2-fluorobenzamide
CID 106544366
4-[1-(oxolan-3-yl)ethylcarbamoyl]benzoic acid
CID 113263166
3-bromo-2-chloro-N-(oxan-4-ylmethyl)benzamide
CID 113362409

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-N-[1-(oxolan-3-yl)ethyl]benzamide?
The IUPAC name of 3-bromo-2-chloro-N-[1-(oxolan-3-yl)ethyl]benzamide (CID 103990950) is 3-bromo-2-chloro-N-[1-(oxolan-3-yl)ethyl]benzamide.
What is the SMILES notation for 3-bromo-2-chloro-N-[1-(oxolan-3-yl)ethyl]benzamide?
The canonical SMILES for 3-bromo-2-chloro-N-[1-(oxolan-3-yl)ethyl]benzamide is CC(NC(=O)c1cccc(Br)c1Cl)C1CCOC1.
What is the InChIKey of 3-bromo-2-chloro-N-[1-(oxolan-3-yl)ethyl]benzamide?
The InChIKey is DKCWBDSQVGCGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO2/c1-8(9-5-6-18-7-9)16-13(17)10-3-2-4-11(14)12(10)15/h2-4,8-9H,5-7H2,1H3,(H,16,17).
What are the key properties of 3-bromo-2-chloro-N-[1-(oxolan-3-yl)ethyl]benzamide?
3-bromo-2-chloro-N-[1-(oxolan-3-yl)ethyl]benzamide has a molecular weight of 332.63 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-N-[1-(oxolan-3-yl)ethyl]benzamide is sourced from PubChem (CID 103990950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).