2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl N-(2-bromoethyl)carbamate

C12H16BrN3O5 — CID 58596417

IUPAC2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl N-(2-bromoethyl)carbamate
SMILESO=C(CCN1C(=O)C=CC1=O)NCCOC(=O)NCCBr
InChIInChI=1S/C12H16BrN3O5/c13-4-5-15-12(20)21-8-6-14-9(17)3-7-16-10(18)1-2-11(16)19/h1-2H,3-8H2,(H,14,17)(H,15,20)
InChIKeyJRADYVMTFWQNAJ-UHFFFAOYSA-N
MW362.18 g/mol
LogP-0.46
Rot. Bonds8

About 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl N-(2-bromoethyl)carbamate

2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl N-(2-bromoethyl)carbamate (PubChem CID 58596417) has the molecular formula C12H16BrN3O5 and a molecular weight of 362.18 g/mol. Its IUPAC name is 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl N-(2-bromoethyl)carbamate.

Molecular Properties

Compound Name2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl N-(2-bromoethyl)carbamate
PubChem CID58596417
Molecular FormulaC12H16BrN3O5
Molecular Weight362.18 g/mol
Exact Mass361.03
IUPAC Name2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl N-(2-bromoethyl)carbamate
SMILESO=C(CCN1C(=O)C=CC1=O)NCCOC(=O)NCCBr
InChIInChI=1S/C12H16BrN3O5/c13-4-5-15-12(20)21-8-6-14-9(17)3-7-16-10(18)1-2-11(16)19/h1-2H,3-8H2,(H,14,17)(H,15,20)
InChIKeyJRADYVMTFWQNAJ-UHFFFAOYSA-N
XLogP-0.46
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl N-(2-bromoethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,5-dioxopyrrol-1-yl)-N-(2-ethoxyethyl)propanamide
CID 23506200
2-(2,5-dioxopyrrol-1-yl)ethyl N-butylcarbamate
CID 57736028
3-(2,5-dioxopyrrol-1-yl)-N-(2-propoxyethyl)propanamide
CID 58785854
3-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-(2-methoxyethyl)propanamide
CID 59256417
N-[2-[3-(2-bromoethylamino)-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 59274196
3-(2,5-dioxopyrrol-1-yl)-N-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxymethylamino]propyl]propanamide
CID 60035179
2-(2,5-dioxopyrrol-1-yl)ethyl N-(2-methylpropyl)carbamate
CID 68231538
2-(2,5-dioxopyrrol-1-yl)ethyl N-ethylcarbamate
CID 68928926
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(propanoylamino)ethoxy]ethyl]propanamide
CID 118421443
Mal-PEG-Amine HCL salt, MW 5,000
CID 134232044
N-[2-(2-acetamidoethoxy)ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 134313638
N-[2-(aminomethoxy)ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 145748240

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl N-(2-bromoethyl)carbamate?
The IUPAC name of 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl N-(2-bromoethyl)carbamate (CID 58596417) is 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl N-(2-bromoethyl)carbamate.
What is the SMILES notation for 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl N-(2-bromoethyl)carbamate?
The canonical SMILES for 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl N-(2-bromoethyl)carbamate is O=C(CCN1C(=O)C=CC1=O)NCCOC(=O)NCCBr.
What is the InChIKey of 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl N-(2-bromoethyl)carbamate?
The InChIKey is JRADYVMTFWQNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O5/c13-4-5-15-12(20)21-8-6-14-9(17)3-7-16-10(18)1-2-11(16)19/h1-2H,3-8H2,(H,14,17)(H,15,20).
What are the key properties of 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl N-(2-bromoethyl)carbamate?
2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl N-(2-bromoethyl)carbamate has a molecular weight of 362.18 g/mol, XLogP of -0.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl N-(2-bromoethyl)carbamate is sourced from PubChem (CID 58596417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).