(2-bromo-3-pyridinyl)-(3,3-diethylpyrrolidin-1-yl)methanone

C14H19BrN2O — CID 103756009

IUPAC(2-bromo-3-pyridinyl)-(3,3-diethylpyrrolidin-1-yl)methanone
SMILESCCC1(CC)CCN(C(=O)c2cccnc2Br)C1
InChIInChI=1S/C14H19BrN2O/c1-3-14(4-2)7-9-17(10-14)13(18)11-6-5-8-16-12(11)15/h5-6,8H,3-4,7,9-10H2,1-2H3
InChIKeyVXOCWUAQBYUSHL-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.50
Rot. Bonds3

About (2-bromo-3-pyridinyl)-(3,3-diethylpyrrolidin-1-yl)methanone

(2-bromo-3-pyridinyl)-(3,3-diethylpyrrolidin-1-yl)methanone (PubChem CID 103756009) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is (2-bromo-3-pyridinyl)-(3,3-diethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-3-pyridinyl)-(3,3-diethylpyrrolidin-1-yl)methanone
PubChem CID103756009
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name(2-bromo-3-pyridinyl)-(3,3-diethylpyrrolidin-1-yl)methanone
SMILESCCC1(CC)CCN(C(=O)c2cccnc2Br)C1
InChIInChI=1S/C14H19BrN2O/c1-3-14(4-2)7-9-17(10-14)13(18)11-6-5-8-16-12(11)15/h5-6,8H,3-4,7,9-10H2,1-2H3
InChIKeyVXOCWUAQBYUSHL-UHFFFAOYSA-N
XLogP3.50
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.50
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

N,N-Diethylnicotinamide
CID 5497
N-Ethylnicotinamide
CID 78007
5-Bromonicotinamide
CID 1808
(5-Bromopyridin-3-yl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 46931242
2-Bromonicotinaldehyde
CID 4714951
N,N-Dimethylnicotinamide
CID 81444
N,N-Dipropylnicotinamide
CID 139084
Coramine N-oxide
CID 88385
N-Benzyl-N-ethyl-nicotinamide
CID 668903
N-benzyl-5-bromonicotinamide
CID 835760
3-Diethylcarbamoyl-1-hexadecyl-pyridinium
CID 12005597
3-(Diethylcarbamoyl)-1-hexadecylpyridin-1-ium chloride
CID 44602298

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-pyridinyl)-(3,3-diethylpyrrolidin-1-yl)methanone?
The IUPAC name of (2-bromo-3-pyridinyl)-(3,3-diethylpyrrolidin-1-yl)methanone (CID 103756009) is (2-bromo-3-pyridinyl)-(3,3-diethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-bromo-3-pyridinyl)-(3,3-diethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2-bromo-3-pyridinyl)-(3,3-diethylpyrrolidin-1-yl)methanone is CCC1(CC)CCN(C(=O)c2cccnc2Br)C1.
What is the InChIKey of (2-bromo-3-pyridinyl)-(3,3-diethylpyrrolidin-1-yl)methanone?
The InChIKey is VXOCWUAQBYUSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-3-14(4-2)7-9-17(10-14)13(18)11-6-5-8-16-12(11)15/h5-6,8H,3-4,7,9-10H2,1-2H3.
What are the key properties of (2-bromo-3-pyridinyl)-(3,3-diethylpyrrolidin-1-yl)methanone?
(2-bromo-3-pyridinyl)-(3,3-diethylpyrrolidin-1-yl)methanone has a molecular weight of 311.22 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-pyridinyl)-(3,3-diethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 103756009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).