4-bromo-1-[2-(oxan-2-yl)ethyl]pyrrole-2-carboxylic acid

C12H16BrNO3 — CID 106003546

IUPAC4-bromo-1-[2-(oxan-2-yl)ethyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Br)cn1CCC1CCCCO1
InChIInChI=1S/C12H16BrNO3/c13-9-7-11(12(15)16)14(8-9)5-4-10-3-1-2-6-17-10/h7-8,10H,1-6H2,(H,15,16)
InChIKeySMAUKFZFPUMDNE-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.91
Rot. Bonds4

About 4-bromo-1-[2-(oxan-2-yl)ethyl]pyrrole-2-carboxylic acid

4-bromo-1-[2-(oxan-2-yl)ethyl]pyrrole-2-carboxylic acid (PubChem CID 106003546) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 4-bromo-1-[2-(oxan-2-yl)ethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-[2-(oxan-2-yl)ethyl]pyrrole-2-carboxylic acid
PubChem CID106003546
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name4-bromo-1-[2-(oxan-2-yl)ethyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Br)cn1CCC1CCCCO1
InChIInChI=1S/C12H16BrNO3/c13-9-7-11(12(15)16)14(8-9)5-4-10-3-1-2-6-17-10/h7-8,10H,1-6H2,(H,15,16)
InChIKeySMAUKFZFPUMDNE-UHFFFAOYSA-N
XLogP2.91
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-(2-cyclopropylethyl)pyrrole-2-carboxylic acid
CID 114605862
4-nitro-1-[2-(oxolan-2-yl)ethyl]pyrrole-2-carboxylic acid
CID 65162891
1-[2-(oxan-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid
CID 106003570
4-iodo-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid
CID 114604632
4-acetyl-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid
CID 114604636
2,5-dimethyl-1-[2-(oxan-2-yl)ethyl]pyrrole-3-carboxylic acid
CID 114135752
2,4-dioxo-1-[2-(oxolan-2-yl)ethyl]pyrimidine-5-carboxylic acid
CID 79874687
5-amino-3-bromo-1-[2-(oxolan-2-yl)ethyl]pyridin-2-one
CID 80501981
1-(2-cyclohexylethyl)-4-iodopyrrole-2-carboxylic acid
CID 114604177
3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 126783011
oxan-2-ylmethyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61309823
N-(4-bromo-2,6-dimethylphenyl)-3-(oxan-2-yl)propanamide
CID 63939813

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-(oxan-2-yl)ethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-[2-(oxan-2-yl)ethyl]pyrrole-2-carboxylic acid (CID 106003546) is 4-bromo-1-[2-(oxan-2-yl)ethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-[2-(oxan-2-yl)ethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-[2-(oxan-2-yl)ethyl]pyrrole-2-carboxylic acid is O=C(O)c1cc(Br)cn1CCC1CCCCO1.
What is the InChIKey of 4-bromo-1-[2-(oxan-2-yl)ethyl]pyrrole-2-carboxylic acid?
The InChIKey is SMAUKFZFPUMDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c13-9-7-11(12(15)16)14(8-9)5-4-10-3-1-2-6-17-10/h7-8,10H,1-6H2,(H,15,16).
What are the key properties of 4-bromo-1-[2-(oxan-2-yl)ethyl]pyrrole-2-carboxylic acid?
4-bromo-1-[2-(oxan-2-yl)ethyl]pyrrole-2-carboxylic acid has a molecular weight of 302.17 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-(oxan-2-yl)ethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 106003546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).