4-bromo-N-(3-hydroxypropyl)-1-propan-2-ylpyrrole-2-carboxamide

C11H17BrN2O2 — CID 43640165

IUPAC4-bromo-N-(3-hydroxypropyl)-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc(Br)cc1C(=O)NCCCO
InChIInChI=1S/C11H17BrN2O2/c1-8(2)14-7-9(12)6-10(14)11(16)13-4-3-5-15/h6-8,15H,3-5H2,1-2H3,(H,13,16)
InChIKeyNCGZOJDTVYZSHY-UHFFFAOYSA-N
MW289.17 g/mol
LogP1.94
Rot. Bonds5

About 4-bromo-N-(3-hydroxypropyl)-1-propan-2-ylpyrrole-2-carboxamide

4-bromo-N-(3-hydroxypropyl)-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 43640165) has the molecular formula C11H17BrN2O2 and a molecular weight of 289.17 g/mol. Its IUPAC name is 4-bromo-N-(3-hydroxypropyl)-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(3-hydroxypropyl)-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID43640165
Molecular FormulaC11H17BrN2O2
Molecular Weight289.17 g/mol
Exact Mass288.05
IUPAC Name4-bromo-N-(3-hydroxypropyl)-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc(Br)cc1C(=O)NCCCO
InChIInChI=1S/C11H17BrN2O2/c1-8(2)14-7-9(12)6-10(14)11(16)13-4-3-5-15/h6-8,15H,3-5H2,1-2H3,(H,13,16)
InChIKeyNCGZOJDTVYZSHY-UHFFFAOYSA-N
XLogP1.94
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-hydroxypropyl)-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(3-hydroxypropyl)-1-propan-2-ylpyrrole-2-carboxamide (CID 43640165) is 4-bromo-N-(3-hydroxypropyl)-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(3-hydroxypropyl)-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(3-hydroxypropyl)-1-propan-2-ylpyrrole-2-carboxamide is CC(C)n1cc(Br)cc1C(=O)NCCCO.
What is the InChIKey of 4-bromo-N-(3-hydroxypropyl)-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is NCGZOJDTVYZSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2/c1-8(2)14-7-9(12)6-10(14)11(16)13-4-3-5-15/h6-8,15H,3-5H2,1-2H3,(H,13,16).
What are the key properties of 4-bromo-N-(3-hydroxypropyl)-1-propan-2-ylpyrrole-2-carboxamide?
4-bromo-N-(3-hydroxypropyl)-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 289.17 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-hydroxypropyl)-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 43640165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).