(5-bromo-2-chloro-3-pyridinyl)-(3-ethylpyrrolidin-1-yl)methanone

C12H14BrClN2O — CID 112697918

IUPAC(5-bromo-2-chloro-3-pyridinyl)-(3-ethylpyrrolidin-1-yl)methanone
SMILESCCC1CCN(C(=O)c2cc(Br)cnc2Cl)C1
InChIInChI=1S/C12H14BrClN2O/c1-2-8-3-4-16(7-8)12(17)10-5-9(13)6-15-11(10)14/h5-6,8H,2-4,7H2,1H3
InChIKeyGXLPLNNQDARVEL-UHFFFAOYSA-N
MW317.61 g/mol
LogP3.37
Rot. Bonds2

About (5-bromo-2-chloro-3-pyridinyl)-(3-ethylpyrrolidin-1-yl)methanone

(5-bromo-2-chloro-3-pyridinyl)-(3-ethylpyrrolidin-1-yl)methanone (PubChem CID 112697918) has the molecular formula C12H14BrClN2O and a molecular weight of 317.61 g/mol. Its IUPAC name is (5-bromo-2-chloro-3-pyridinyl)-(3-ethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-chloro-3-pyridinyl)-(3-ethylpyrrolidin-1-yl)methanone
PubChem CID112697918
Molecular FormulaC12H14BrClN2O
Molecular Weight317.61 g/mol
Exact Mass316.00
IUPAC Name(5-bromo-2-chloro-3-pyridinyl)-(3-ethylpyrrolidin-1-yl)methanone
SMILESCCC1CCN(C(=O)c2cc(Br)cnc2Cl)C1
InChIInChI=1S/C12H14BrClN2O/c1-2-8-3-4-16(7-8)12(17)10-5-9(13)6-15-11(10)14/h5-6,8H,2-4,7H2,1H3
InChIKeyGXLPLNNQDARVEL-UHFFFAOYSA-N
XLogP3.37
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.61
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-bromo-2-chloro-3-pyridinyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 55217552
(5-bromo-2-chloro-3-pyridinyl)-(3-tert-butylpyrrolidin-1-yl)methanone
CID 113415056
(5-bromo-2-chloro-3-pyridinyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 103855464
(2-chloro-5-fluoro-3-pyridinyl)-(3-ethylpiperidin-1-yl)methanone
CID 113347117
2-[1-(5-bromo-2-chloropyridine-3-carbonyl)azetidin-3-yl]acetic acid
CID 114036802
(2-amino-5-bromo-3-pyridinyl)-(4-ethylpiperidin-1-yl)methanone
CID 62185337
[4-(5-bromo-2-chloropyridine-3-carbonyl)piperazin-1-yl]-cyclopropylmethanone
CID 62001197
[5-bromo-2-(ethylamino)-3-pyridinyl]-(4-ethylpiperidin-1-yl)methanone
CID 62176736
(3S,4S)-1-(5-bromo-2-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085436
(2-chloro-3-pyridinyl)-(3-ethylpiperidin-1-yl)methanone
CID 43430237
5-bromo-2-chloro-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyridine-3-carboxamide
CID 63236918
methyl 4-(5-bromo-2-chloropyridine-3-carbonyl)morpholine-2-carboxylate
CID 78926720

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-chloro-3-pyridinyl)-(3-ethylpyrrolidin-1-yl)methanone?
The IUPAC name of (5-bromo-2-chloro-3-pyridinyl)-(3-ethylpyrrolidin-1-yl)methanone (CID 112697918) is (5-bromo-2-chloro-3-pyridinyl)-(3-ethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (5-bromo-2-chloro-3-pyridinyl)-(3-ethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (5-bromo-2-chloro-3-pyridinyl)-(3-ethylpyrrolidin-1-yl)methanone is CCC1CCN(C(=O)c2cc(Br)cnc2Cl)C1.
What is the InChIKey of (5-bromo-2-chloro-3-pyridinyl)-(3-ethylpyrrolidin-1-yl)methanone?
The InChIKey is GXLPLNNQDARVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O/c1-2-8-3-4-16(7-8)12(17)10-5-9(13)6-15-11(10)14/h5-6,8H,2-4,7H2,1H3.
What are the key properties of (5-bromo-2-chloro-3-pyridinyl)-(3-ethylpyrrolidin-1-yl)methanone?
(5-bromo-2-chloro-3-pyridinyl)-(3-ethylpyrrolidin-1-yl)methanone has a molecular weight of 317.61 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-chloro-3-pyridinyl)-(3-ethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 112697918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).