5-bromo-2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate

C20H16BrN2O5- — CID 2215982

IUPAC5-bromo-2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate
SMILESCCCCN1C(=O)c2ccc(C(=O)Nc3ccc(Br)cc3C(=O)[O-])cc2C1=O
InChIInChI=1S/C20H17BrN2O5/c1-2-3-8-23-18(25)13-6-4-11(9-14(13)19(23)26)17(24)22-16-7-5-12(21)10-15(16)20(27)28/h4-7,9-10H,2-3,8H2,1H3,(H,22,24)(H,27,28)/p-1
InChIKeyQOVHQTHJRRXDOZ-UHFFFAOYSA-M
MW444.26 g/mol
LogP2.46
Rot. Bonds6

About 5-bromo-2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate

5-bromo-2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate (PubChem CID 2215982) has the molecular formula C20H16BrN2O5- and a molecular weight of 444.26 g/mol. Its IUPAC name is 5-bromo-2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Name5-bromo-2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate
PubChem CID2215982
Molecular FormulaC20H16BrN2O5-
Molecular Weight444.26 g/mol
Exact Mass443.02
IUPAC Name5-bromo-2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate
SMILESCCCCN1C(=O)c2ccc(C(=O)Nc3ccc(Br)cc3C(=O)[O-])cc2C1=O
InChIInChI=1S/C20H17BrN2O5/c1-2-3-8-23-18(25)13-6-4-11(9-14(13)19(23)26)17(24)22-16-7-5-12(21)10-15(16)20(27)28/h4-7,9-10H,2-3,8H2,1H3,(H,22,24)(H,27,28)/p-1
InChIKeyQOVHQTHJRRXDOZ-UHFFFAOYSA-M
XLogP2.46
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.26
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-2-pyridinyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 29260316
N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 60608856
2-butyl-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 47099803
2-butyl-1,3-dioxo-N-phenylisoindole-5-carboxamide
CID 2598570
2-butyl-N-(2-chloro-4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9320735
N-(5-amino-2-methylphenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 120568324
5-methyl-2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
CID 7309248
2-butyl-N-(3,5-dichlorophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 3900197
N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 56516149
2-butyl-N-(2-methyl-5-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 75444661
N-(4-acetamido-3-chlorophenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 25469263
2-butyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide
CID 32603541

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate?
The IUPAC name of 5-bromo-2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate (CID 2215982) is 5-bromo-2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate.
What is the SMILES notation for 5-bromo-2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate?
The canonical SMILES for 5-bromo-2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate is CCCCN1C(=O)c2ccc(C(=O)Nc3ccc(Br)cc3C(=O)[O-])cc2C1=O.
What is the InChIKey of 5-bromo-2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate?
The InChIKey is QOVHQTHJRRXDOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17BrN2O5/c1-2-3-8-23-18(25)13-6-4-11(9-14(13)19(23)26)17(24)22-16-7-5-12(21)10-15(16)20(27)28/h4-7,9-10H,2-3,8H2,1H3,(H,22,24)(H,27,28)/p-1.
What are the key properties of 5-bromo-2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate?
5-bromo-2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate has a molecular weight of 444.26 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate is sourced from PubChem (CID 2215982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).