[2-(bromomethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone

C12H13BrINO — CID 80677593

IUPAC[2-(bromomethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone
SMILESO=C(c1ccccc1I)N1CCCC1CBr
InChIInChI=1S/C12H13BrINO/c13-8-9-4-3-7-15(9)12(16)10-5-1-2-6-11(10)14/h1-2,5-6,9H,3-4,7-8H2
InChIKeyZMHLTSRLDFHOIY-UHFFFAOYSA-N
MW394.05 g/mol
LogP3.29
Rot. Bonds2

About [2-(bromomethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone

[2-(bromomethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone (PubChem CID 80677593) has the molecular formula C12H13BrINO and a molecular weight of 394.05 g/mol. Its IUPAC name is [2-(bromomethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone
PubChem CID80677593
Molecular FormulaC12H13BrINO
Molecular Weight394.05 g/mol
Exact Mass392.92
IUPAC Name[2-(bromomethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone
SMILESO=C(c1ccccc1I)N1CCCC1CBr
InChIInChI=1S/C12H13BrINO/c13-8-9-4-3-7-15(9)12(16)10-5-1-2-6-11(10)14/h1-2,5-6,9H,3-4,7-8H2
InChIKeyZMHLTSRLDFHOIY-UHFFFAOYSA-N
XLogP3.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.05
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone
CID 66261712
(2-ethylpyrrolidin-1-yl)-(2-iodophenyl)methanone
CID 55137776
[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 116639448
[2-(bromomethyl)pyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone
CID 80678334
[2-(bromomethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone
CID 80661009
[2-(bromomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone
CID 116639567
[2-(bromomethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 80677690
[2-(bromomethyl)azepan-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 116639435
[2-(aminomethyl)pyrrolidin-1-yl]-(3-iodo-2-methylphenyl)methanone;hydrochloride
CID 119633627
[2-(bromomethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 80658457
[2-(bromomethyl)pyrrolidin-1-yl]-(furan-2-yl)methanone
CID 74554943
[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 80678439

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone?
The IUPAC name of [2-(bromomethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone (CID 80677593) is [2-(bromomethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone?
The canonical SMILES for [2-(bromomethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone is O=C(c1ccccc1I)N1CCCC1CBr.
What is the InChIKey of [2-(bromomethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone?
The InChIKey is ZMHLTSRLDFHOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrINO/c13-8-9-4-3-7-15(9)12(16)10-5-1-2-6-11(10)14/h1-2,5-6,9H,3-4,7-8H2.
What are the key properties of [2-(bromomethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone?
[2-(bromomethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone has a molecular weight of 394.05 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone is sourced from PubChem (CID 80677593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).