N-(2-bromoethyl)-4-(2,5-dioxopyrrol-1-yl)benzamide

C13H11BrN2O3 — CID 118474719

IUPACN-(2-bromoethyl)-4-(2,5-dioxopyrrol-1-yl)benzamide
SMILESO=C(NCCBr)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C13H11BrN2O3/c14-7-8-15-13(19)9-1-3-10(4-2-9)16-11(17)5-6-12(16)18/h1-6H,7-8H2,(H,15,19)
InChIKeyFEZSEVUUUQNSEE-UHFFFAOYSA-N
MW323.15 g/mol
LogP1.24
Rot. Bonds4

About N-(2-bromoethyl)-4-(2,5-dioxopyrrol-1-yl)benzamide

N-(2-bromoethyl)-4-(2,5-dioxopyrrol-1-yl)benzamide (PubChem CID 118474719) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is N-(2-bromoethyl)-4-(2,5-dioxopyrrol-1-yl)benzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-4-(2,5-dioxopyrrol-1-yl)benzamide
PubChem CID118474719
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC NameN-(2-bromoethyl)-4-(2,5-dioxopyrrol-1-yl)benzamide
SMILESO=C(NCCBr)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C13H11BrN2O3/c14-7-8-15-13(19)9-1-3-10(4-2-9)16-11(17)5-6-12(16)18/h1-6H,7-8H2,(H,15,19)
InChIKeyFEZSEVUUUQNSEE-UHFFFAOYSA-N
XLogP1.24
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetamide
CID 155262994
1-[4-[2-(dimethylamino)acetyl]phenyl]pyrrole-2,5-dione
CID 170895995
2-bromo-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid
CID 141181305
1-[4-[4-(2,5-dioxopyrrol-1-yl)benzoyl]phenyl]pyrrole-2,5-dione;1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylphenyl]pyrrole-2,5-dione
CID 159560658
dimethyltin(2+);bis(4-(2,5-dioxopyrrol-1-yl)benzoate)
CID 25242597
N-(2-bromoethyl)-3-hydroxybenzamide
CID 114307478
4-(2,5-dioxopyrrol-1-yl)benzoic acid;pyrrole-2,5-dione
CID 70630960
1-N,4-N-bis(2-aminoethyl)benzene-1,4-dicarboxamide
CID 58098446
4-(1,3-dioxoisoindol-2-yl)-N-ethylbenzamide
CID 17234242
1-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]pyrrole-2,5-dione
CID 6015796
1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]pyrrole-2,5-dione
CID 4124115
4-(bromomethyl)-N-(2-hydroxyethyl)benzamide
CID 82110896

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-4-(2,5-dioxopyrrol-1-yl)benzamide?
The IUPAC name of N-(2-bromoethyl)-4-(2,5-dioxopyrrol-1-yl)benzamide (CID 118474719) is N-(2-bromoethyl)-4-(2,5-dioxopyrrol-1-yl)benzamide.
What is the SMILES notation for N-(2-bromoethyl)-4-(2,5-dioxopyrrol-1-yl)benzamide?
The canonical SMILES for N-(2-bromoethyl)-4-(2,5-dioxopyrrol-1-yl)benzamide is O=C(NCCBr)c1ccc(N2C(=O)C=CC2=O)cc1.
What is the InChIKey of N-(2-bromoethyl)-4-(2,5-dioxopyrrol-1-yl)benzamide?
The InChIKey is FEZSEVUUUQNSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c14-7-8-15-13(19)9-1-3-10(4-2-9)16-11(17)5-6-12(16)18/h1-6H,7-8H2,(H,15,19).
What are the key properties of N-(2-bromoethyl)-4-(2,5-dioxopyrrol-1-yl)benzamide?
N-(2-bromoethyl)-4-(2,5-dioxopyrrol-1-yl)benzamide has a molecular weight of 323.15 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-4-(2,5-dioxopyrrol-1-yl)benzamide is sourced from PubChem (CID 118474719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).