(5-bromo-2,3,4-trimethylphenyl)-pyrrolidin-1-ylmethanone

C14H18BrNO — CID 737470

IUPAC(5-bromo-2,3,4-trimethylphenyl)-pyrrolidin-1-ylmethanone
SMILESCc1c(Br)cc(C(=O)N2CCCC2)c(C)c1C
InChIInChI=1S/C14H18BrNO/c1-9-10(2)12(8-13(15)11(9)3)14(17)16-6-4-5-7-16/h8H,4-7H2,1-3H3
InChIKeyMAVGPEBWZWIZKQ-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.61
Rot. Bonds1

About (5-bromo-2,3,4-trimethylphenyl)-pyrrolidin-1-ylmethanone

(5-bromo-2,3,4-trimethylphenyl)-pyrrolidin-1-ylmethanone (PubChem CID 737470) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is (5-bromo-2,3,4-trimethylphenyl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(5-bromo-2,3,4-trimethylphenyl)-pyrrolidin-1-ylmethanone
PubChem CID737470
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name(5-bromo-2,3,4-trimethylphenyl)-pyrrolidin-1-ylmethanone
SMILESCc1c(Br)cc(C(=O)N2CCCC2)c(C)c1C
InChIInChI=1S/C14H18BrNO/c1-9-10(2)12(8-13(15)11(9)3)14(17)16-6-4-5-7-16/h8H,4-7H2,1-3H3
InChIKeyMAVGPEBWZWIZKQ-UHFFFAOYSA-N
XLogP3.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3-Bromobenzoyl)pyrrolidine
CID 766188
1-(5-Bromo-2,3,4-trimethylbenzoyl)azepane
CID 802559
1-(3-Bromo-4-methylbenzoyl)pyrrolidine
CID 833231
5-bromo-N-cyclohexyl-2,3,4-trimethylbenzamide
CID 892237
Azepan-1-yl(3-bromo-4-methylphenyl)methanone
CID 925975
2-[4-(5-Bromo-2,3,4-trimethylbenzoyl)-1-piperazinyl]ethanol
CID 1326052
3-bromo-N,N-diethyl-4-methylbenzamide
CID 730213
(4-Bromophenyl)(pyrrolidin-1-yl)methanone
CID 819718
1-(Pyrrolidin-1-ylcarbonyl)-2-bromobenzene
CID 786072
4-Bromo-2-methylisoindolin-1-one
CID 21907534
5-Bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one
CID 23158169
6-bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one
CID 46942008

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2,3,4-trimethylphenyl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (5-bromo-2,3,4-trimethylphenyl)-pyrrolidin-1-ylmethanone (CID 737470) is (5-bromo-2,3,4-trimethylphenyl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (5-bromo-2,3,4-trimethylphenyl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (5-bromo-2,3,4-trimethylphenyl)-pyrrolidin-1-ylmethanone is Cc1c(Br)cc(C(=O)N2CCCC2)c(C)c1C.
What is the InChIKey of (5-bromo-2,3,4-trimethylphenyl)-pyrrolidin-1-ylmethanone?
The InChIKey is MAVGPEBWZWIZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-9-10(2)12(8-13(15)11(9)3)14(17)16-6-4-5-7-16/h8H,4-7H2,1-3H3.
What are the key properties of (5-bromo-2,3,4-trimethylphenyl)-pyrrolidin-1-ylmethanone?
(5-bromo-2,3,4-trimethylphenyl)-pyrrolidin-1-ylmethanone has a molecular weight of 296.21 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2,3,4-trimethylphenyl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 737470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).