3-bromo-2-methylbenzoic acid;(3-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone;cyclopentane

C25H31Br2NO3 — CID 160501593

IUPAC3-bromo-2-methylbenzoic acid;(3-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone;cyclopentane
SMILESC1CCCC1.Cc1c(Br)cccc1C(=O)N1CCCC1.Cc1c(Br)cccc1C(=O)O
InChIInChI=1S/C12H14BrNO.C8H7BrO2.C5H10/c1-9-10(5-4-6-11(9)13)12(15)14-7-2-3-8-14;1-5-6(8(10)11)3-2-4-7(5)9;1-2-4-5-3-1/h4-6H,2-3,7-8H2,1H3;2-4H,1H3,(H,10,11);1-5H2
InChIKeyQRVVWJUWMSTEDT-UHFFFAOYSA-N
MW553.34 g/mol
LogP7.40
Rot. Bonds2

About 3-bromo-2-methylbenzoic acid;(3-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone;cyclopentane

3-bromo-2-methylbenzoic acid;(3-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone;cyclopentane (PubChem CID 160501593) has the molecular formula C25H31Br2NO3 and a molecular weight of 553.34 g/mol. Its IUPAC name is 3-bromo-2-methylbenzoic acid;(3-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone;cyclopentane.

Molecular Properties

Compound Name3-bromo-2-methylbenzoic acid;(3-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone;cyclopentane
PubChem CID160501593
Molecular FormulaC25H31Br2NO3
Molecular Weight553.34 g/mol
Exact Mass551.07
IUPAC Name3-bromo-2-methylbenzoic acid;(3-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone;cyclopentane
SMILESC1CCCC1.Cc1c(Br)cccc1C(=O)N1CCCC1.Cc1c(Br)cccc1C(=O)O
InChIInChI=1S/C12H14BrNO.C8H7BrO2.C5H10/c1-9-10(5-4-6-11(9)13)12(15)14-7-2-3-8-14;1-5-6(8(10)11)3-2-4-7(5)9;1-2-4-5-3-1/h4-6H,2-3,7-8H2,1H3;2-4H,1H3,(H,10,11);1-5H2
InChIKeyQRVVWJUWMSTEDT-UHFFFAOYSA-N
XLogP7.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.34
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-(3-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 81125596
1-(3-bromo-2-methylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119250906
azepan-1-yl-(2-bromo-3-methylphenyl)methanone
CID 103852629
(3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane
CID 170773608
(4-bromo-2-fluoro-3-methylphenyl)-piperidin-1-ylmethanone
CID 171382979
(3-bromo-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103727013
(2-bromophenyl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 18152970
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 124513786
(2-methyl-3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone
CID 58290282
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride
CID 119934451
[2-(bromomethyl)azepan-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 116639435

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methylbenzoic acid;(3-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone;cyclopentane?
The IUPAC name of 3-bromo-2-methylbenzoic acid;(3-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone;cyclopentane (CID 160501593) is 3-bromo-2-methylbenzoic acid;(3-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone;cyclopentane.
What is the SMILES notation for 3-bromo-2-methylbenzoic acid;(3-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone;cyclopentane?
The canonical SMILES for 3-bromo-2-methylbenzoic acid;(3-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone;cyclopentane is C1CCCC1.Cc1c(Br)cccc1C(=O)N1CCCC1.Cc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-methylbenzoic acid;(3-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone;cyclopentane?
The InChIKey is QRVVWJUWMSTEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO.C8H7BrO2.C5H10/c1-9-10(5-4-6-11(9)13)12(15)14-7-2-3-8-14;1-5-6(8(10)11)3-2-4-7(5)9;1-2-4-5-3-1/h4-6H,2-3,7-8H2,1H3;2-4H,1H3,(H,10,11);1-5H2.
What are the key properties of 3-bromo-2-methylbenzoic acid;(3-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone;cyclopentane?
3-bromo-2-methylbenzoic acid;(3-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone;cyclopentane has a molecular weight of 553.34 g/mol, XLogP of 7.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methylbenzoic acid;(3-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone;cyclopentane is sourced from PubChem (CID 160501593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).