(2,5-dioxopyrrolidin-1-yl) 4-[benzyl-(2-chloroethyldiazenyl)amino]-4-oxobutanoate

C17H19ClN4O5 — CID 10069237

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[benzyl-(2-chloroethyldiazenyl)amino]-4-oxobutanoate
SMILESO=C(CCC(=O)N(Cc1ccccc1)/N=N/CCCl)ON1C(=O)CCC1=O
InChIInChI=1S/C17H19ClN4O5/c18-10-11-19-20-21(12-13-4-2-1-3-5-13)14(23)8-9-17(26)27-22-15(24)6-7-16(22)25/h1-5H,6-12H2/b20-19+
InChIKeyMENKWACITFDZQK-FMQUCBEESA-N
MW394.82 g/mol
LogP2.01
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) 4-[benzyl-(2-chloroethyldiazenyl)amino]-4-oxobutanoate

(2,5-dioxopyrrolidin-1-yl) 4-[benzyl-(2-chloroethyldiazenyl)amino]-4-oxobutanoate (PubChem CID 10069237) has the molecular formula C17H19ClN4O5 and a molecular weight of 394.82 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[benzyl-(2-chloroethyldiazenyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[benzyl-(2-chloroethyldiazenyl)amino]-4-oxobutanoate
PubChem CID10069237
Molecular FormulaC17H19ClN4O5
Molecular Weight394.82 g/mol
Exact Mass394.10
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[benzyl-(2-chloroethyldiazenyl)amino]-4-oxobutanoate
SMILESO=C(CCC(=O)N(Cc1ccccc1)/N=N/CCCl)ON1C(=O)CCC1=O
InChIInChI=1S/C17H19ClN4O5/c18-10-11-19-20-21(12-13-4-2-1-3-5-13)14(23)8-9-17(26)27-22-15(24)6-7-16(22)25/h1-5H,6-12H2/b20-19+
InChIKeyMENKWACITFDZQK-FMQUCBEESA-N
XLogP2.01
TPSA108.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 4-[benzyl-(2-chloroethyldiazenyl)amino]-4-oxobutanoate 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

1-O-benzyl 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] butanedioate
CID 90379430
(2,5-dioxopyrrolidin-1-yl) 8-oxo-10-phenyldecanoate
CID 58482193
bis(2,5-dioxopyrrolidin-1-yl) 4,7-dioxodecanedioate
CID 87362127
(2,5-dioxopyrrolidin-1-yl) 2-(4-phenylphenyl)acetate
CID 19969059
(2,5-dioxopyrrolidin-1-yl) 5-anilino-5-oxopentanoate
CID 129168004
bis(2,5-dioxopyrrolidin-1-yl) 2-methylidenepentanedioate
CID 10131928
(2,5-dioxopyrrolidin-1-yl) 3-[nitroso-[3-(phenylmethoxycarbonylamino)propyl]amino]propanoate
CID 101377988
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 86734647
(2,5-dioxopyrrolidin-1-yl) 2-phenylethyl carbonate
CID 15927737
(2,5-dioxopyrrolidin-1-yl) 3-(4-methylphenyl)propanoate
CID 88510244
(2,5-dioxopyrrolidin-1-yl) 3,3-dimethyl-4-phenylmethoxybutanoate
CID 122360016
1-[2-[benzyl-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoethyl]amino]acetyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 101196510

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[benzyl-(2-chloroethyldiazenyl)amino]-4-oxobutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[benzyl-(2-chloroethyldiazenyl)amino]-4-oxobutanoate (CID 10069237) is (2,5-dioxopyrrolidin-1-yl) 4-[benzyl-(2-chloroethyldiazenyl)amino]-4-oxobutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[benzyl-(2-chloroethyldiazenyl)amino]-4-oxobutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[benzyl-(2-chloroethyldiazenyl)amino]-4-oxobutanoate is O=C(CCC(=O)N(Cc1ccccc1)/N=N/CCCl)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[benzyl-(2-chloroethyldiazenyl)amino]-4-oxobutanoate?
The InChIKey is MENKWACITFDZQK-FMQUCBEESA-N. The full InChI is InChI=1S/C17H19ClN4O5/c18-10-11-19-20-21(12-13-4-2-1-3-5-13)14(23)8-9-17(26)27-22-15(24)6-7-16(22)25/h1-5H,6-12H2/b20-19+.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[benzyl-(2-chloroethyldiazenyl)amino]-4-oxobutanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[benzyl-(2-chloroethyldiazenyl)amino]-4-oxobutanoate has a molecular weight of 394.82 g/mol, XLogP of 2.01, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[benzyl-(2-chloroethyldiazenyl)amino]-4-oxobutanoate is sourced from PubChem (CID 10069237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).