4-(7-bromo-3-oxo-1H-isoindol-2-yl)cyclohexane-1-carboxylic acid

C15H16BrNO3 — CID 178071977

IUPAC4-(7-bromo-3-oxo-1H-isoindol-2-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(N2Cc3c(Br)cccc3C2=O)CC1
InChIInChI=1S/C15H16BrNO3/c16-13-3-1-2-11-12(13)8-17(14(11)18)10-6-4-9(5-7-10)15(19)20/h1-3,9-10H,4-8H2,(H,19,20)
InChIKeyJTDSXENBQCZAAE-UHFFFAOYSA-N
MW338.20 g/mol
LogP3.05
Rot. Bonds2

About 4-(7-bromo-3-oxo-1H-isoindol-2-yl)cyclohexane-1-carboxylic acid

4-(7-bromo-3-oxo-1H-isoindol-2-yl)cyclohexane-1-carboxylic acid (PubChem CID 178071977) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is 4-(7-bromo-3-oxo-1H-isoindol-2-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(7-bromo-3-oxo-1H-isoindol-2-yl)cyclohexane-1-carboxylic acid
PubChem CID178071977
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name4-(7-bromo-3-oxo-1H-isoindol-2-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(N2Cc3c(Br)cccc3C2=O)CC1
InChIInChI=1S/C15H16BrNO3/c16-13-3-1-2-11-12(13)8-17(14(11)18)10-6-4-9(5-7-10)15(19)20/h1-3,9-10H,4-8H2,(H,19,20)
InChIKeyJTDSXENBQCZAAE-UHFFFAOYSA-N
XLogP3.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 134359464
cis-(1R,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylic acid
CID 54550801
4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)cyclohexane-1-carboxylic acid
CID 155679397
(2-cyclopentyl-1-oxo-3H-isoindol-4-yl) 2-oxobutanoate
CID 22385719
(6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylic acid
CID 86691954
2-cyclohexyl-4-ethenyl-3H-isoindol-1-one
CID 172876105
4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)cyclohexane-1-carboxylic acid
CID 71089934
tert-butyl 7-bromo-3-oxo-1H-isoindole-2-carboxylate
CID 86593478
1-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 131988610
4-[5-[4-[(4-chlorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid
CID 67306391
2-[(2-cyclohexyl-1-oxo-3H-isoindol-4-yl)amino]ethene-1,1,2-tricarbonitrile
CID 168607913
3-[7-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonitrile
CID 159539000

Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-3-oxo-1H-isoindol-2-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(7-bromo-3-oxo-1H-isoindol-2-yl)cyclohexane-1-carboxylic acid (CID 178071977) is 4-(7-bromo-3-oxo-1H-isoindol-2-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(7-bromo-3-oxo-1H-isoindol-2-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(7-bromo-3-oxo-1H-isoindol-2-yl)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(N2Cc3c(Br)cccc3C2=O)CC1.
What is the InChIKey of 4-(7-bromo-3-oxo-1H-isoindol-2-yl)cyclohexane-1-carboxylic acid?
The InChIKey is JTDSXENBQCZAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c16-13-3-1-2-11-12(13)8-17(14(11)18)10-6-4-9(5-7-10)15(19)20/h1-3,9-10H,4-8H2,(H,19,20).
What are the key properties of 4-(7-bromo-3-oxo-1H-isoindol-2-yl)cyclohexane-1-carboxylic acid?
4-(7-bromo-3-oxo-1H-isoindol-2-yl)cyclohexane-1-carboxylic acid has a molecular weight of 338.20 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-3-oxo-1H-isoindol-2-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 178071977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).