(2-bromo-4-pyridinyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone

C13H17BrN2O2 — CID 103933017

IUPAC(2-bromo-4-pyridinyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccnc(Br)c1)N1CCCC1CCCO
InChIInChI=1S/C13H17BrN2O2/c14-12-9-10(5-6-15-12)13(18)16-7-1-3-11(16)4-2-8-17/h5-6,9,11,17H,1-4,7-8H2
InChIKeyHAUSGZIMQVODFP-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.22
Rot. Bonds4

About (2-bromo-4-pyridinyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone

(2-bromo-4-pyridinyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone (PubChem CID 103933017) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is (2-bromo-4-pyridinyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-4-pyridinyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
PubChem CID103933017
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name(2-bromo-4-pyridinyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccnc(Br)c1)N1CCCC1CCCO
InChIInChI=1S/C13H17BrN2O2/c14-12-9-10(5-6-15-12)13(18)16-7-1-3-11(16)4-2-8-17/h5-6,9,11,17H,1-4,7-8H2
InChIKeyHAUSGZIMQVODFP-UHFFFAOYSA-N
XLogP2.22
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(3,5-dibromophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 103932935
(3-bromo-4-fluorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 113354392
furan-3-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 62468240
2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 62468235
(4-amino-3-hydroxyphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 107075139
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 62468426
(2-bromo-4-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 103754939
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 63186797
(4-fluoro-3-methoxyphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 81284120
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-[4-(methylamino)-2-pyridinyl]methanone
CID 62479974
(2-bromofuran-3-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 106853880
[2-(2-hydroxyethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 84580383

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-pyridinyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-bromo-4-pyridinyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone (CID 103933017) is (2-bromo-4-pyridinyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-4-pyridinyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-bromo-4-pyridinyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone is O=C(c1ccnc(Br)c1)N1CCCC1CCCO.
What is the InChIKey of (2-bromo-4-pyridinyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone?
The InChIKey is HAUSGZIMQVODFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c14-12-9-10(5-6-15-12)13(18)16-7-1-3-11(16)4-2-8-17/h5-6,9,11,17H,1-4,7-8H2.
What are the key properties of (2-bromo-4-pyridinyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone?
(2-bromo-4-pyridinyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone has a molecular weight of 313.19 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-pyridinyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 103933017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).