4,5-dibromo-N-(3,3-dihydroxypropyl)-1H-pyrrole-2-carboxamide

C8H10Br2N2O3 — CID 59563535

IUPAC4,5-dibromo-N-(3,3-dihydroxypropyl)-1H-pyrrole-2-carboxamide
SMILESO=C(NCCC(O)O)c1cc(Br)c(Br)[nH]1
InChIInChI=1S/C8H10Br2N2O3/c9-4-3-5(12-7(4)10)8(15)11-2-1-6(13)14/h3,6,12-14H,1-2H2,(H,11,15)
InChIKeyWSLZRKIUIJDEIX-UHFFFAOYSA-N
MW341.99 g/mol
LogP0.97
Rot. Bonds4

About 4,5-dibromo-N-(3,3-dihydroxypropyl)-1H-pyrrole-2-carboxamide

4,5-dibromo-N-(3,3-dihydroxypropyl)-1H-pyrrole-2-carboxamide (PubChem CID 59563535) has the molecular formula C8H10Br2N2O3 and a molecular weight of 341.99 g/mol. Its IUPAC name is 4,5-dibromo-N-(3,3-dihydroxypropyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-(3,3-dihydroxypropyl)-1H-pyrrole-2-carboxamide
PubChem CID59563535
Molecular FormulaC8H10Br2N2O3
Molecular Weight341.99 g/mol
Exact Mass339.91
IUPAC Name4,5-dibromo-N-(3,3-dihydroxypropyl)-1H-pyrrole-2-carboxamide
SMILESO=C(NCCC(O)O)c1cc(Br)c(Br)[nH]1
InChIInChI=1S/C8H10Br2N2O3/c9-4-3-5(12-7(4)10)8(15)11-2-1-6(13)14/h3,6,12-14H,1-2H2,(H,11,15)
InChIKeyWSLZRKIUIJDEIX-UHFFFAOYSA-N
XLogP0.97
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.99
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-(3,3-dihydroxypropyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-(3,3-dihydroxypropyl)-1H-pyrrole-2-carboxamide (CID 59563535) is 4,5-dibromo-N-(3,3-dihydroxypropyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-(3,3-dihydroxypropyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-(3,3-dihydroxypropyl)-1H-pyrrole-2-carboxamide is O=C(NCCC(O)O)c1cc(Br)c(Br)[nH]1.
What is the InChIKey of 4,5-dibromo-N-(3,3-dihydroxypropyl)-1H-pyrrole-2-carboxamide?
The InChIKey is WSLZRKIUIJDEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Br2N2O3/c9-4-3-5(12-7(4)10)8(15)11-2-1-6(13)14/h3,6,12-14H,1-2H2,(H,11,15).
What are the key properties of 4,5-dibromo-N-(3,3-dihydroxypropyl)-1H-pyrrole-2-carboxamide?
4,5-dibromo-N-(3,3-dihydroxypropyl)-1H-pyrrole-2-carboxamide has a molecular weight of 341.99 g/mol, XLogP of 0.97, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-(3,3-dihydroxypropyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 59563535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).