[3-(bromomethyl)pyrrolidin-1-yl]-(3-iodophenyl)methanone

C12H13BrINO — CID 80668330

IUPAC[3-(bromomethyl)pyrrolidin-1-yl]-(3-iodophenyl)methanone
SMILESO=C(c1cccc(I)c1)N1CCC(CBr)C1
InChIInChI=1S/C12H13BrINO/c13-7-9-4-5-15(8-9)12(16)10-2-1-3-11(14)6-10/h1-3,6,9H,4-5,7-8H2
InChIKeyDGNPGBXVCSNLKR-UHFFFAOYSA-N
MW394.05 g/mol
LogP3.15
Rot. Bonds2

About [3-(bromomethyl)pyrrolidin-1-yl]-(3-iodophenyl)methanone

[3-(bromomethyl)pyrrolidin-1-yl]-(3-iodophenyl)methanone (PubChem CID 80668330) has the molecular formula C12H13BrINO and a molecular weight of 394.05 g/mol. Its IUPAC name is [3-(bromomethyl)pyrrolidin-1-yl]-(3-iodophenyl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)pyrrolidin-1-yl]-(3-iodophenyl)methanone
PubChem CID80668330
Molecular FormulaC12H13BrINO
Molecular Weight394.05 g/mol
Exact Mass392.92
IUPAC Name[3-(bromomethyl)pyrrolidin-1-yl]-(3-iodophenyl)methanone
SMILESO=C(c1cccc(I)c1)N1CCC(CBr)C1
InChIInChI=1S/C12H13BrINO/c13-7-9-4-5-15(8-9)12(16)10-2-1-3-11(14)6-10/h1-3,6,9H,4-5,7-8H2
InChIKeyDGNPGBXVCSNLKR-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
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

[3-(hydroxymethyl)pyrrolidin-1-yl]-(3-iodophenyl)methanone
CID 62371120
[3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
CID 80667449
[(3R)-3-aminopyrrolidin-1-yl]-(3-iodophenyl)methanone
CID 81469857
[4-(chloromethyl)piperidin-1-yl]-(3-iodophenyl)methanone
CID 63397891
[3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 80666970
(4-aminopiperidin-1-yl)-(3-iodophenyl)methanone
CID 43556170
[4-(bromomethyl)piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 80677526
2-[1-(3-iodobenzoyl)azetidin-3-yl]acetic acid
CID 64605804
[3-(bromomethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
CID 107974926
(3-iodophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119395286
(4-amino-3-methylpiperidin-1-yl)-(3-iodophenyl)methanone
CID 79879651
[3-(bromomethyl)azetidin-1-yl]-(3-bromophenyl)methanone
CID 130531463

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(3-iodophenyl)methanone?
The IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(3-iodophenyl)methanone (CID 80668330) is [3-(bromomethyl)pyrrolidin-1-yl]-(3-iodophenyl)methanone.
What is the SMILES notation for [3-(bromomethyl)pyrrolidin-1-yl]-(3-iodophenyl)methanone?
The canonical SMILES for [3-(bromomethyl)pyrrolidin-1-yl]-(3-iodophenyl)methanone is O=C(c1cccc(I)c1)N1CCC(CBr)C1.
What is the InChIKey of [3-(bromomethyl)pyrrolidin-1-yl]-(3-iodophenyl)methanone?
The InChIKey is DGNPGBXVCSNLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrINO/c13-7-9-4-5-15(8-9)12(16)10-2-1-3-11(14)6-10/h1-3,6,9H,4-5,7-8H2.
What are the key properties of [3-(bromomethyl)pyrrolidin-1-yl]-(3-iodophenyl)methanone?
[3-(bromomethyl)pyrrolidin-1-yl]-(3-iodophenyl)methanone has a molecular weight of 394.05 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)pyrrolidin-1-yl]-(3-iodophenyl)methanone is sourced from PubChem (CID 80668330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).