(2,5-dioxopyrrolidin-1-yl) (E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoate

C15H14N2O8 — CID 59584448

IUPAC(2,5-dioxopyrrolidin-1-yl) (E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoate
SMILESO=C(/C=C/c1cc(CO)c(CO)cc1[N+](=O)[O-])ON1C(=O)CCC1=O
InChIInChI=1S/C15H14N2O8/c18-7-10-5-9(12(17(23)24)6-11(10)8-19)1-4-15(22)25-16-13(20)2-3-14(16)21/h1,4-6,18-19H,2-3,7-8H2/b4-1+
InChIKeyVDWAXACXLPMOKJ-DAFODLJHSA-N
MW350.28 g/mol
LogP0.20
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) (E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoate

(2,5-dioxopyrrolidin-1-yl) (E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoate (PubChem CID 59584448) has the molecular formula C15H14N2O8 and a molecular weight of 350.28 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoate
PubChem CID59584448
Molecular FormulaC15H14N2O8
Molecular Weight350.28 g/mol
Exact Mass350.08
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoate
SMILESO=C(/C=C/c1cc(CO)c(CO)cc1[N+](=O)[O-])ON1C(=O)CCC1=O
InChIInChI=1S/C15H14N2O8/c18-7-10-5-9(12(17(23)24)6-11(10)8-19)1-4-15(22)25-16-13(20)2-3-14(16)21/h1,4-6,18-19H,2-3,7-8H2/b4-1+
InChIKeyVDWAXACXLPMOKJ-DAFODLJHSA-N
XLogP0.20
TPSA147.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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) (E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoate (CID 59584448) is (2,5-dioxopyrrolidin-1-yl) (E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoate is O=C(/C=C/c1cc(CO)c(CO)cc1[N+](=O)[O-])ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoate?
The InChIKey is VDWAXACXLPMOKJ-DAFODLJHSA-N. The full InChI is InChI=1S/C15H14N2O8/c18-7-10-5-9(12(17(23)24)6-11(10)8-19)1-4-15(22)25-16-13(20)2-3-14(16)21/h1,4-6,18-19H,2-3,7-8H2/b4-1+.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoate?
(2,5-dioxopyrrolidin-1-yl) (E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoate has a molecular weight of 350.28 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 59584448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).