(2-bromo-5-methylphenyl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone

C13H15BrClNO — CID 81116731

IUPAC(2-bromo-5-methylphenyl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(Br)c(C(=O)N2CCCC2CCl)c1
InChIInChI=1S/C13H15BrClNO/c1-9-4-5-12(14)11(7-9)13(17)16-6-2-3-10(16)8-15/h4-5,7,10H,2-3,6,8H2,1H3
InChIKeySVWKIFFPGULXQN-UHFFFAOYSA-N
MW316.63 g/mol
LogP3.60
Rot. Bonds2

About (2-bromo-5-methylphenyl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone

(2-bromo-5-methylphenyl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone (PubChem CID 81116731) has the molecular formula C13H15BrClNO and a molecular weight of 316.63 g/mol. Its IUPAC name is (2-bromo-5-methylphenyl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-methylphenyl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone
PubChem CID81116731
Molecular FormulaC13H15BrClNO
Molecular Weight316.63 g/mol
Exact Mass315.00
IUPAC Name(2-bromo-5-methylphenyl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(Br)c(C(=O)N2CCCC2CCl)c1
InChIInChI=1S/C13H15BrClNO/c1-9-4-5-12(14)11(7-9)13(17)16-6-2-3-10(16)8-15/h4-5,7,10H,2-3,6,8H2,1H3
InChIKeySVWKIFFPGULXQN-UHFFFAOYSA-N
XLogP3.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.63
LogP ≤ 53.60
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-(chloromethyl)pyrrolidin-1-yl]-(2,5-dibromophenyl)methanone
CID 114375617
2-[1-(2-bromo-5-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 81109714
1-[1-(2-bromo-5-methylbenzoyl)azepan-2-yl]propan-2-one
CID 81109449
[2-(2-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
CID 81112057
(2-bromo-5-methoxyphenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639253
[2-(chloromethyl)azepan-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 116639025
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-5-methylphenyl)methanone
CID 81109880
[2-(chloromethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone
CID 107941005
(2-bromo-5-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 81117928
(2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639241
[2-(bromomethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 80677690
1-(2-bromo-5-methylbenzoyl)piperidine-2-carboxylic acid
CID 81110904

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methylphenyl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-bromo-5-methylphenyl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone (CID 81116731) is (2-bromo-5-methylphenyl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-methylphenyl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-methylphenyl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone is Cc1ccc(Br)c(C(=O)N2CCCC2CCl)c1.
What is the InChIKey of (2-bromo-5-methylphenyl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is SVWKIFFPGULXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO/c1-9-4-5-12(14)11(7-9)13(17)16-6-2-3-10(16)8-15/h4-5,7,10H,2-3,6,8H2,1H3.
What are the key properties of (2-bromo-5-methylphenyl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone?
(2-bromo-5-methylphenyl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 316.63 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methylphenyl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 81116731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).