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

C13H16BrNO — CID 65309140

IUPAC(5-bromo-2-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
SMILESCc1ccc(Br)cc1C(=O)N1CCC(C)C1
InChIInChI=1S/C13H16BrNO/c1-9-5-6-15(8-9)13(16)12-7-11(14)4-3-10(12)2/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyNSMFABAAVZZZAQ-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.24
Rot. Bonds1

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

(5-bromo-2-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone (PubChem CID 65309140) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is (5-bromo-2-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
PubChem CID65309140
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name(5-bromo-2-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
SMILESCc1ccc(Br)cc1C(=O)N1CCC(C)C1
InChIInChI=1S/C13H16BrNO/c1-9-5-6-15(8-9)13(16)12-7-11(14)4-3-10(12)2/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyNSMFABAAVZZZAQ-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

(5-bromo-2-methylphenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115871730
(5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone
CID 80668298
(5-bromo-2-methylphenyl)-(4-chloropiperidin-1-yl)methanone
CID 65309510
(5-bromo-2-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119635913
(5-bromo-2-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 65309799
1-(5-bromo-2-methylbenzoyl)-N,N-dimethylpiperidine-4-carboxamide
CID 65309546
(5-bromo-2-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 65309746
(5-bromo-2-chlorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 17217216
2-[4-(5-bromo-2-methylbenzoyl)morpholin-2-yl]acetic acid
CID 66420781
(2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 81005616
[(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone
CID 81470129
(5-bromo-2-methylphenyl)-(2-methylpiperidin-1-yl)methanone
CID 65308017

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone?
The IUPAC name of (5-bromo-2-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone (CID 65309140) is (5-bromo-2-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (5-bromo-2-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for (5-bromo-2-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone is Cc1ccc(Br)cc1C(=O)N1CCC(C)C1.
What is the InChIKey of (5-bromo-2-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone?
The InChIKey is NSMFABAAVZZZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-9-5-6-15(8-9)13(16)12-7-11(14)4-3-10(12)2/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of (5-bromo-2-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone?
(5-bromo-2-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 (5-bromo-2-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 65309140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).