5-bromo-3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde

C14H16BrNO3 — CID 112620584

IUPAC5-bromo-3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
SMILESCc1cc(Br)cc(C=O)c1OCC(=O)N1CCCC1
InChIInChI=1S/C14H16BrNO3/c1-10-6-12(15)7-11(8-17)14(10)19-9-13(18)16-4-2-3-5-16/h6-8H,2-5,9H2,1H3
InChIKeyVKFMSPDCDTVZGJ-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.57
Rot. Bonds4

About 5-bromo-3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde

5-bromo-3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde (PubChem CID 112620584) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 5-bromo-3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde.

Molecular Properties

Compound Name5-bromo-3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
PubChem CID112620584
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name5-bromo-3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
SMILESCc1cc(Br)cc(C=O)c1OCC(=O)N1CCCC1
InChIInChI=1S/C14H16BrNO3/c1-10-6-12(15)7-11(8-17)14(10)19-9-13(18)16-4-2-3-5-16/h6-8H,2-5,9H2,1H3
InChIKeyVKFMSPDCDTVZGJ-UHFFFAOYSA-N
XLogP2.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-methyl-2-(2-oxo-2-piperidin-1-ylethoxy)benzaldehyde
CID 115961858
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1-piperidin-1-ylethanone
CID 115962201
3-methyl-2-(2-oxo-2-piperidin-1-ylethoxy)benzaldehyde
CID 97179232
5-bromo-3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzenesulfonamide
CID 82915970
ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate
CID 112620712
2-(2,6-dimethyl-4-pyrrolidin-1-ylphenoxy)-1-pyrrolidin-1-ylethanone
CID 168515037
5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde
CID 112620620
2-(2-amino-4-bromo-6-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 79844920
2-(4-azido-2,6-dimethylphenoxy)-1-pyrrolidin-1-ylethanone
CID 169326260
2-(2,4,6-trimethylphenoxy)-1-[4-[2-(2,4,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 1281511
3,5-dibromo-2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 22264399
2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 4992160

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde?
The IUPAC name of 5-bromo-3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde (CID 112620584) is 5-bromo-3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde.
What is the SMILES notation for 5-bromo-3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde?
The canonical SMILES for 5-bromo-3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde is Cc1cc(Br)cc(C=O)c1OCC(=O)N1CCCC1.
What is the InChIKey of 5-bromo-3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde?
The InChIKey is VKFMSPDCDTVZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-10-6-12(15)7-11(8-17)14(10)19-9-13(18)16-4-2-3-5-16/h6-8H,2-5,9H2,1H3.
What are the key properties of 5-bromo-3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde?
5-bromo-3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde has a molecular weight of 326.19 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde is sourced from PubChem (CID 112620584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).