(2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone

C13H16BrNO — CID 81005616

IUPAC(2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
SMILESCc1ccc(Br)c(C(=O)N2CCC(C)C2)c1
InChIInChI=1S/C13H16BrNO/c1-9-3-4-12(14)11(7-9)13(16)15-6-5-10(2)8-15/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyDWLAQUPWKAOJTK-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.24
Rot. Bonds1

About (2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone

(2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone (PubChem CID 81005616) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is (2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
PubChem CID81005616
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name(2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
SMILESCc1ccc(Br)c(C(=O)N2CCC(C)C2)c1
InChIInChI=1S/C13H16BrNO/c1-9-3-4-12(14)11(7-9)13(16)15-6-5-10(2)8-15/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyDWLAQUPWKAOJTK-UHFFFAOYSA-N
XLogP3.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2-fluoro-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62512522
(2-bromo-5-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427506
4-bromo-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 62732706
(2-bromo-5-methylphenyl)-[4-(bromomethyl)piperidin-1-yl]methanone
CID 81117231
(3S,4S)-1-(2-bromo-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085401
1-(2-bromo-5-methylbenzoyl)piperidine-4-carboxamide
CID 80948959
(2-bromo-5-methylphenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 103932969
(2-bromo-5-methylphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 81002288
(2-bromo-5-methylphenyl)-(4-propylpiperidin-1-yl)methanone
CID 81110133
(2-bromo-5-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 81117928
1-(2-bromo-5-methylbenzoyl)-N'-hydroxypiperidine-3-carboximidamide
CID 81117704
[3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
CID 81112375

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone?
The IUPAC name of (2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone (CID 81005616) is (2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone is Cc1ccc(Br)c(C(=O)N2CCC(C)C2)c1.
What is the InChIKey of (2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone?
The InChIKey is DWLAQUPWKAOJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-9-3-4-12(14)11(7-9)13(16)15-6-5-10(2)8-15/h3-4,7,10H,5-6,8H2,1-2H3.
What are the key properties of (2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone?
(2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone has a molecular weight of 282.18 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 81005616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).