1-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid

C17H17BrN2O5 — CID 71897430

IUPAC1-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(CN1C(=O)c2ccc(Br)cc2C1=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C17H17BrN2O5/c18-10-4-5-11-12(8-10)15(23)20(14(11)22)9-13(21)19-17(16(24)25)6-2-1-3-7-17/h4-5,8H,1-3,6-7,9H2,(H,19,21)(H,24,25)
InChIKeyYWMCOAGZYIJBRO-UHFFFAOYSA-N
MW409.24 g/mol
LogP1.95
Rot. Bonds4

About 1-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid

1-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 71897430) has the molecular formula C17H17BrN2O5 and a molecular weight of 409.24 g/mol. Its IUPAC name is 1-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID71897430
Molecular FormulaC17H17BrN2O5
Molecular Weight409.24 g/mol
Exact Mass408.03
IUPAC Name1-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(CN1C(=O)c2ccc(Br)cc2C1=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C17H17BrN2O5/c18-10-4-5-11-12(8-10)15(23)20(14(11)22)9-13(21)19-17(16(24)25)6-2-1-3-7-17/h4-5,8H,1-3,6-7,9H2,(H,19,21)(H,24,25)
InChIKeyYWMCOAGZYIJBRO-UHFFFAOYSA-N
XLogP1.95
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[1-(aminomethyl)cyclopentyl]-2-(5-bromo-1,3-dioxoisoindol-2-yl)acetamide;hydrochloride
CID 119566844
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-tert-butylacetamide
CID 86978677
5-bromo-2-[1-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione
CID 62520368
2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-cyclopropylacetic acid
CID 119213231
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(1-methylcyclobutyl)propanamide
CID 71909809
5-bromo-2-(2-oxopropyl)isoindole-1,3-dione
CID 71186577
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-methylpropyl)acetamide
CID 27539267
2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoic acid
CID 119188059
sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 19205606
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)acetamide
CID 42052502
1-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 45427860
N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3-methoxypropanamide
CID 108542690

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid (CID 71897430) is 1-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid is O=C(CN1C(=O)c2ccc(Br)cc2C1=O)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is YWMCOAGZYIJBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O5/c18-10-4-5-11-12(8-10)15(23)20(14(11)22)9-13(21)19-17(16(24)25)6-2-1-3-7-17/h4-5,8H,1-3,6-7,9H2,(H,19,21)(H,24,25).
What are the key properties of 1-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
1-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 409.24 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71897430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).