(2-bromo-4-chlorophenyl)-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]methanone

C13H14Br2ClNO — CID 114025288

IUPAC(2-bromo-4-chlorophenyl)-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCC1CCN(C(=O)c2ccc(Cl)cc2Br)C1CBr
InChIInChI=1S/C13H14Br2ClNO/c1-8-4-5-17(12(8)7-14)13(18)10-3-2-9(16)6-11(10)15/h2-3,6,8,12H,4-5,7H2,1H3
InChIKeyWNBZJOKCTLJQQS-UHFFFAOYSA-N
MW395.52 g/mol
LogP4.35
Rot. Bonds2

About (2-bromo-4-chlorophenyl)-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]methanone

(2-bromo-4-chlorophenyl)-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]methanone (PubChem CID 114025288) has the molecular formula C13H14Br2ClNO and a molecular weight of 395.52 g/mol. Its IUPAC name is (2-bromo-4-chlorophenyl)-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-4-chlorophenyl)-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]methanone
PubChem CID114025288
Molecular FormulaC13H14Br2ClNO
Molecular Weight395.52 g/mol
Exact Mass392.91
IUPAC Name(2-bromo-4-chlorophenyl)-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCC1CCN(C(=O)c2ccc(Cl)cc2Br)C1CBr
InChIInChI=1S/C13H14Br2ClNO/c1-8-4-5-17(12(8)7-14)13(18)10-3-2-9(16)6-11(10)15/h2-3,6,8,12H,4-5,7H2,1H3
InChIKeyWNBZJOKCTLJQQS-UHFFFAOYSA-N
XLogP4.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone
CID 102787642
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone
CID 107677764
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone
CID 107333631
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 102787648
(2-bromo-4-chlorophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104956228
(2-bromo-4-chlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99634668
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone
CID 102788284
(2-bromo-4-chlorophenyl)-(4-bromo-3-methylpiperidin-1-yl)methanone
CID 107994318
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 102787656
(2-bromo-4-chlorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 113351035
(4-bromo-2-hydroxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102737810
(2-bromo-4-chlorophenyl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124677503

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-chlorophenyl)-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]methanone?
The IUPAC name of (2-bromo-4-chlorophenyl)-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]methanone (CID 114025288) is (2-bromo-4-chlorophenyl)-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-4-chlorophenyl)-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for (2-bromo-4-chlorophenyl)-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]methanone is CC1CCN(C(=O)c2ccc(Cl)cc2Br)C1CBr.
What is the InChIKey of (2-bromo-4-chlorophenyl)-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]methanone?
The InChIKey is WNBZJOKCTLJQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2ClNO/c1-8-4-5-17(12(8)7-14)13(18)10-3-2-9(16)6-11(10)15/h2-3,6,8,12H,4-5,7H2,1H3.
What are the key properties of (2-bromo-4-chlorophenyl)-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]methanone?
(2-bromo-4-chlorophenyl)-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]methanone has a molecular weight of 395.52 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chlorophenyl)-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 114025288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).