(2,5-dioxopyrrolidin-1-yl) 4-[(2-chloroacetyl)amino]-3-(3-chloro-2-oxopropyl)benzoate

C16H14Cl2N2O6 — CID 167613300

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[(2-chloroacetyl)amino]-3-(3-chloro-2-oxopropyl)benzoate
SMILESO=C(CCl)Cc1cc(C(=O)ON2C(=O)CCC2=O)ccc1NC(=O)CCl
InChIInChI=1S/C16H14Cl2N2O6/c17-7-11(21)6-10-5-9(1-2-12(10)19-13(22)8-18)16(25)26-20-14(23)3-4-15(20)24/h1-2,5H,3-4,6-8H2,(H,19,22)
InChIKeyLJFOJASMVUCNBR-UHFFFAOYSA-N
MW401.20 g/mol
LogP1.44
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) 4-[(2-chloroacetyl)amino]-3-(3-chloro-2-oxopropyl)benzoate

(2,5-dioxopyrrolidin-1-yl) 4-[(2-chloroacetyl)amino]-3-(3-chloro-2-oxopropyl)benzoate (PubChem CID 167613300) has the molecular formula C16H14Cl2N2O6 and a molecular weight of 401.20 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[(2-chloroacetyl)amino]-3-(3-chloro-2-oxopropyl)benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[(2-chloroacetyl)amino]-3-(3-chloro-2-oxopropyl)benzoate
PubChem CID167613300
Molecular FormulaC16H14Cl2N2O6
Molecular Weight401.20 g/mol
Exact Mass400.02
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[(2-chloroacetyl)amino]-3-(3-chloro-2-oxopropyl)benzoate
SMILESO=C(CCl)Cc1cc(C(=O)ON2C(=O)CCC2=O)ccc1NC(=O)CCl
InChIInChI=1S/C16H14Cl2N2O6/c17-7-11(21)6-10-5-9(1-2-12(10)19-13(22)8-18)16(25)26-20-14(23)3-4-15(20)24/h1-2,5H,3-4,6-8H2,(H,19,22)
InChIKeyLJFOJASMVUCNBR-UHFFFAOYSA-N
XLogP1.44
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.20
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[(2-chloroacetyl)amino]-3-(3-chloro-2-oxopropyl)benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[(2-chloroacetyl)amino]-3-(3-chloro-2-oxopropyl)benzoate (CID 167613300) is (2,5-dioxopyrrolidin-1-yl) 4-[(2-chloroacetyl)amino]-3-(3-chloro-2-oxopropyl)benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[(2-chloroacetyl)amino]-3-(3-chloro-2-oxopropyl)benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[(2-chloroacetyl)amino]-3-(3-chloro-2-oxopropyl)benzoate is O=C(CCl)Cc1cc(C(=O)ON2C(=O)CCC2=O)ccc1NC(=O)CCl.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[(2-chloroacetyl)amino]-3-(3-chloro-2-oxopropyl)benzoate?
The InChIKey is LJFOJASMVUCNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O6/c17-7-11(21)6-10-5-9(1-2-12(10)19-13(22)8-18)16(25)26-20-14(23)3-4-15(20)24/h1-2,5H,3-4,6-8H2,(H,19,22).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[(2-chloroacetyl)amino]-3-(3-chloro-2-oxopropyl)benzoate?
(2,5-dioxopyrrolidin-1-yl) 4-[(2-chloroacetyl)amino]-3-(3-chloro-2-oxopropyl)benzoate has a molecular weight of 401.20 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[(2-chloroacetyl)amino]-3-(3-chloro-2-oxopropyl)benzoate is sourced from PubChem (CID 167613300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).