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

C15H16BrNO2 — CID 11666923

IUPACethyl 3-bromo-4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)ccc2C)c(Br)c1
InChIInChI=1S/C15H16BrNO2/c1-4-19-15(18)12-7-8-14(13(16)9-12)17-10(2)5-6-11(17)3/h5-9H,4H2,1-3H3
InChIKeyMDMZADFFYJPAIT-UHFFFAOYSA-N
MW322.20 g/mol
LogP4.03
Rot. Bonds3

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

ethyl 3-bromo-4-(2,5-dimethylpyrrol-1-yl)benzoate (PubChem CID 11666923) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is ethyl 3-bromo-4-(2,5-dimethylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-(2,5-dimethylpyrrol-1-yl)benzoate
PubChem CID11666923
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Nameethyl 3-bromo-4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)ccc2C)c(Br)c1
InChIInChI=1S/C15H16BrNO2/c1-4-19-15(18)12-7-8-14(13(16)9-12)17-10(2)5-6-11(17)3/h5-9H,4H2,1-3H3
InChIKeyMDMZADFFYJPAIT-UHFFFAOYSA-N
XLogP4.03
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 54.03
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

4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 459078
2,5-Dimethyl-1-(4-ethoxycarbonylphenyl)pyrrole
CID 702059
Ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
CID 601797
methyl 4-(2-methyl-5-phenyl-1H-pyrrol-1-yl)benzoate
CID 738399
3-{1-[4-(ethoxycarbonyl)phenyl]-5-phenyl-1H-pyrrol-2-yl}propanoic acid
CID 1349523
3-[5-(4-Bromophenyl)-1-[4-(ethoxycarbonyl)phenyl]-1H-pyrrol-2-YL]propanoic acid
CID 15991276
Methyl 4-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]benzoate
CID 44289158
Methyl 4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoate
CID 738398
5-(2,5-dimethyl-1H-pyrrol-1-yl)-2-benzofuran-1(3H)-one
CID 1266750
ethyl 4-(2-methyl-5-phenyl-1H-pyrrol-1-yl)benzoate
CID 958812
3-Bromo-2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoic acid
CID 118443936
4-[3-(ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-1-yl]benzoic acid
CID 292953

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-(2,5-dimethylpyrrol-1-yl)benzoate?
The IUPAC name of ethyl 3-bromo-4-(2,5-dimethylpyrrol-1-yl)benzoate (CID 11666923) is ethyl 3-bromo-4-(2,5-dimethylpyrrol-1-yl)benzoate.
What is the SMILES notation for ethyl 3-bromo-4-(2,5-dimethylpyrrol-1-yl)benzoate?
The canonical SMILES for ethyl 3-bromo-4-(2,5-dimethylpyrrol-1-yl)benzoate is CCOC(=O)c1ccc(-n2c(C)ccc2C)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-(2,5-dimethylpyrrol-1-yl)benzoate?
The InChIKey is MDMZADFFYJPAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-4-19-15(18)12-7-8-14(13(16)9-12)17-10(2)5-6-11(17)3/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 3-bromo-4-(2,5-dimethylpyrrol-1-yl)benzoate?
ethyl 3-bromo-4-(2,5-dimethylpyrrol-1-yl)benzoate has a molecular weight of 322.20 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-(2,5-dimethylpyrrol-1-yl)benzoate is sourced from PubChem (CID 11666923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).