4-bromo-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide

C9H13BrN2O2 — CID 43394101

IUPAC4-bromo-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)NCCCO
InChIInChI=1S/C9H13BrN2O2/c1-12-6-7(10)5-8(12)9(14)11-3-2-4-13/h5-6,13H,2-4H2,1H3,(H,11,14)
InChIKeySUZKQEQEWNXCCI-UHFFFAOYSA-N
MW261.12 g/mol
LogP0.90
Rot. Bonds4

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

4-bromo-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide (PubChem CID 43394101) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 4-bromo-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide
PubChem CID43394101
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name4-bromo-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)NCCCO
InChIInChI=1S/C9H13BrN2O2/c1-12-6-7(10)5-8(12)9(14)11-3-2-4-13/h5-6,13H,2-4H2,1H3,(H,11,14)
InChIKeySUZKQEQEWNXCCI-UHFFFAOYSA-N
XLogP0.90
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 50.90
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-methylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide (CID 43394101) is 4-bromo-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide is Cn1cc(Br)cc1C(=O)NCCCO.
What is the InChIKey of 4-bromo-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is SUZKQEQEWNXCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-12-6-7(10)5-8(12)9(14)11-3-2-4-13/h5-6,13H,2-4H2,1H3,(H,11,14).
What are the key properties of 4-bromo-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide?
4-bromo-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 261.12 g/mol, XLogP of 0.90, 4 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-methylpyrrole-2-carboxamide is sourced from PubChem (CID 43394101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).