ethyl 3-(5-bromo-1,3-dihydroisoindol-2-yl)propanoate

C13H16BrNO2 — CID 83520976

IUPACethyl 3-(5-bromo-1,3-dihydroisoindol-2-yl)propanoate
SMILESCCOC(=O)CCN1Cc2ccc(Br)cc2C1
InChIInChI=1S/C13H16BrNO2/c1-2-17-13(16)5-6-15-8-10-3-4-12(14)7-11(10)9-15/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeySMEXUZSMPTXBPH-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.72
Rot. Bonds4

About ethyl 3-(5-bromo-1,3-dihydroisoindol-2-yl)propanoate

ethyl 3-(5-bromo-1,3-dihydroisoindol-2-yl)propanoate (PubChem CID 83520976) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is ethyl 3-(5-bromo-1,3-dihydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(5-bromo-1,3-dihydroisoindol-2-yl)propanoate
PubChem CID83520976
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Nameethyl 3-(5-bromo-1,3-dihydroisoindol-2-yl)propanoate
SMILESCCOC(=O)CCN1Cc2ccc(Br)cc2C1
InChIInChI=1S/C13H16BrNO2/c1-2-17-13(16)5-6-15-8-10-3-4-12(14)7-11(10)9-15/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeySMEXUZSMPTXBPH-UHFFFAOYSA-N
XLogP2.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-Boc-5-bromoisoindoline
CID 16102683
5-bromo-N-(3-methoxypropyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide
CID 100671081
Ethyl 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]propanoate
CID 62011460
Ethyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]propanoate
CID 62011631
Ethyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate
CID 62012793
Ethyl 3-[(3-bromo-5-fluorophenyl)methyl-methylamino]propanoate
CID 79671860
1-(5-Bromo-1,3-dihydroisoindol-2-yl)-3-(2,2-difluoroethoxy)propan-1-one
CID 100706398
Ethyl 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]propanoate
CID 106270367
Methyl 1-(4-bromo-2-(trifluoromethyl)benzyl)azetidine-3-carboxylate
CID 155906728
Methyl 1-(5-bromo-2-(trifluoromethyl)benzyl)azetidine-3-carboxylate
CID 155906730
(R)-1-(5-bromo-1-methylisoindolin-2-yl)-2,2-dimethylpropan-1-one
CID 15545462
1-(5-Bromo-1-methyl-1,3-dihydroisoindol-2-yl)-2,2-dimethylpropan-1-one
CID 18401789

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-bromo-1,3-dihydroisoindol-2-yl)propanoate?
The IUPAC name of ethyl 3-(5-bromo-1,3-dihydroisoindol-2-yl)propanoate (CID 83520976) is ethyl 3-(5-bromo-1,3-dihydroisoindol-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(5-bromo-1,3-dihydroisoindol-2-yl)propanoate?
The canonical SMILES for ethyl 3-(5-bromo-1,3-dihydroisoindol-2-yl)propanoate is CCOC(=O)CCN1Cc2ccc(Br)cc2C1.
What is the InChIKey of ethyl 3-(5-bromo-1,3-dihydroisoindol-2-yl)propanoate?
The InChIKey is SMEXUZSMPTXBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-2-17-13(16)5-6-15-8-10-3-4-12(14)7-11(10)9-15/h3-4,7H,2,5-6,8-9H2,1H3.
What are the key properties of ethyl 3-(5-bromo-1,3-dihydroisoindol-2-yl)propanoate?
ethyl 3-(5-bromo-1,3-dihydroisoindol-2-yl)propanoate has a molecular weight of 298.18 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-bromo-1,3-dihydroisoindol-2-yl)propanoate is sourced from PubChem (CID 83520976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).