2-[2-[(2,6-dibromophenyl)carbamoyl]pyrrol-1-yl]acetic acid

C13H10Br2N2O3 — CID 107602497

IUPAC2-[2-[(2,6-dibromophenyl)carbamoyl]pyrrol-1-yl]acetic acid
SMILESO=C(O)Cn1cccc1C(=O)Nc1c(Br)cccc1Br
InChIInChI=1S/C13H10Br2N2O3/c14-8-3-1-4-9(15)12(8)16-13(20)10-5-2-6-17(10)7-11(18)19/h1-6H,7H2,(H,16,20)(H,18,19)
InChIKeyREBZWTRAVLVHJA-UHFFFAOYSA-N
MW402.04 g/mol
LogP3.35
Rot. Bonds4

About 2-[2-[(2,6-dibromophenyl)carbamoyl]pyrrol-1-yl]acetic acid

2-[2-[(2,6-dibromophenyl)carbamoyl]pyrrol-1-yl]acetic acid (PubChem CID 107602497) has the molecular formula C13H10Br2N2O3 and a molecular weight of 402.04 g/mol. Its IUPAC name is 2-[2-[(2,6-dibromophenyl)carbamoyl]pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2,6-dibromophenyl)carbamoyl]pyrrol-1-yl]acetic acid
PubChem CID107602497
Molecular FormulaC13H10Br2N2O3
Molecular Weight402.04 g/mol
Exact Mass399.91
IUPAC Name2-[2-[(2,6-dibromophenyl)carbamoyl]pyrrol-1-yl]acetic acid
SMILESO=C(O)Cn1cccc1C(=O)Nc1c(Br)cccc1Br
InChIInChI=1S/C13H10Br2N2O3/c14-8-3-1-4-9(15)12(8)16-13(20)10-5-2-6-17(10)7-11(18)19/h1-6H,7H2,(H,16,20)(H,18,19)
InChIKeyREBZWTRAVLVHJA-UHFFFAOYSA-N
XLogP3.35
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.04
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,6-dibromophenyl)carbamoyl]pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(2,6-dibromophenyl)carbamoyl]pyrrol-1-yl]acetic acid (CID 107602497) is 2-[2-[(2,6-dibromophenyl)carbamoyl]pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2,6-dibromophenyl)carbamoyl]pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(2,6-dibromophenyl)carbamoyl]pyrrol-1-yl]acetic acid is O=C(O)Cn1cccc1C(=O)Nc1c(Br)cccc1Br.
What is the InChIKey of 2-[2-[(2,6-dibromophenyl)carbamoyl]pyrrol-1-yl]acetic acid?
The InChIKey is REBZWTRAVLVHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2N2O3/c14-8-3-1-4-9(15)12(8)16-13(20)10-5-2-6-17(10)7-11(18)19/h1-6H,7H2,(H,16,20)(H,18,19).
What are the key properties of 2-[2-[(2,6-dibromophenyl)carbamoyl]pyrrol-1-yl]acetic acid?
2-[2-[(2,6-dibromophenyl)carbamoyl]pyrrol-1-yl]acetic acid has a molecular weight of 402.04 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,6-dibromophenyl)carbamoyl]pyrrol-1-yl]acetic acid is sourced from PubChem (CID 107602497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).