ethyl 3-bromo-4-(2-ethyl-5-methylpyrrol-1-yl)benzoate

C16H18BrNO2 — CID 135076188

IUPACethyl 3-bromo-4-(2-ethyl-5-methylpyrrol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)ccc2CC)c(Br)c1
InChIInChI=1S/C16H18BrNO2/c1-4-13-8-6-11(3)18(13)15-9-7-12(10-14(15)17)16(19)20-5-2/h6-10H,4-5H2,1-3H3
InChIKeyBCDNDNWGJFRVQL-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.29
Rot. Bonds4

About ethyl 3-bromo-4-(2-ethyl-5-methylpyrrol-1-yl)benzoate

ethyl 3-bromo-4-(2-ethyl-5-methylpyrrol-1-yl)benzoate (PubChem CID 135076188) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is ethyl 3-bromo-4-(2-ethyl-5-methylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-(2-ethyl-5-methylpyrrol-1-yl)benzoate
PubChem CID135076188
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Nameethyl 3-bromo-4-(2-ethyl-5-methylpyrrol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)ccc2CC)c(Br)c1
InChIInChI=1S/C16H18BrNO2/c1-4-13-8-6-11(3)18(13)15-9-7-12(10-14(15)17)16(19)20-5-2/h6-10H,4-5H2,1-3H3
InChIKeyBCDNDNWGJFRVQL-UHFFFAOYSA-N
XLogP4.29
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-methyl-4H-pyrrolo[1,2-a]indole-6-carboxylate
CID 11608421
ethyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708231
ethyl 4-acetyl-3-bromobenzoate
CID 70257309
ethyl 3-bromo-4-(2-oxopropyl)benzoate
CID 134632847
ethyl 3-bromo-4-(2-methoxyethoxy)benzoate
CID 11839084
ethyl 4-bromo-3-(1-bromoethyl)benzoate
CID 174587875
ethyl 3-bromo-4-(methoxymethyl)benzoate
CID 81430155
ethyl 4-bromo-3-(1,2,4-triazol-4-yl)benzoate
CID 56737246
ethyl 5-amino-1-(2,4-dibromophenyl)-2-ethylimidazole-4-carboxylate
CID 63465967
ethyl 3-bromo-4,5-dihydroxybenzoate
CID 118096682
ethyl 1-(2-bromo-4-carbamothioylphenyl)pyrazole-4-carboxylate
CID 82804968
ethyl 4-bromo-3-hydrazinylbenzoate
CID 131028367

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-(2-ethyl-5-methylpyrrol-1-yl)benzoate?
The IUPAC name of ethyl 3-bromo-4-(2-ethyl-5-methylpyrrol-1-yl)benzoate (CID 135076188) is ethyl 3-bromo-4-(2-ethyl-5-methylpyrrol-1-yl)benzoate.
What is the SMILES notation for ethyl 3-bromo-4-(2-ethyl-5-methylpyrrol-1-yl)benzoate?
The canonical SMILES for ethyl 3-bromo-4-(2-ethyl-5-methylpyrrol-1-yl)benzoate is CCOC(=O)c1ccc(-n2c(C)ccc2CC)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-(2-ethyl-5-methylpyrrol-1-yl)benzoate?
The InChIKey is BCDNDNWGJFRVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-4-13-8-6-11(3)18(13)15-9-7-12(10-14(15)17)16(19)20-5-2/h6-10H,4-5H2,1-3H3.
What are the key properties of ethyl 3-bromo-4-(2-ethyl-5-methylpyrrol-1-yl)benzoate?
ethyl 3-bromo-4-(2-ethyl-5-methylpyrrol-1-yl)benzoate has a molecular weight of 336.23 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-(2-ethyl-5-methylpyrrol-1-yl)benzoate is sourced from PubChem (CID 135076188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).