(2,5-dioxopyrrolidin-1-yl) 4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butanoate

C16H18N2O8 — CID 175103823

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butanoate
SMILESO=C(CCCOCc1ccc(CO)c([N+](=O)[O-])c1)ON1C(=O)CCC1=O
InChIInChI=1S/C16H18N2O8/c19-9-12-4-3-11(8-13(12)18(23)24)10-25-7-1-2-16(22)26-17-14(20)5-6-15(17)21/h3-4,8,19H,1-2,5-7,9-10H2
InChIKeyBOKRNOZPAZOGSX-UHFFFAOYSA-N
MW366.33 g/mol
LogP0.99
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) 4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butanoate (PubChem CID 175103823) has the molecular formula C16H18N2O8 and a molecular weight of 366.33 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butanoate
PubChem CID175103823
Molecular FormulaC16H18N2O8
Molecular Weight366.33 g/mol
Exact Mass366.11
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butanoate
SMILESO=C(CCCOCc1ccc(CO)c([N+](=O)[O-])c1)ON1C(=O)CCC1=O
InChIInChI=1S/C16H18N2O8/c19-9-12-4-3-11(8-13(12)18(23)24)10-25-7-1-2-16(22)26-17-14(20)5-6-15(17)21/h3-4,8,19H,1-2,5-7,9-10H2
InChIKeyBOKRNOZPAZOGSX-UHFFFAOYSA-N
XLogP0.99
TPSA136.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

Succinic acid, ethyl 4-methyl-3-nitrobenzyl ester
CID 91702422
Succinic acid, 4-methyl-3-nitrobenzyl propyl ester
CID 91702597
Succinic acid, butyl 4-methyl-3-nitrobenzyl ester
CID 91702604
Succinic acid, 4-methyl-3-nitrobenzyl pentyl ester
CID 91702613
Succinic acid, isobutyl 4-methyl-3-nitrobenzyl ester
CID 91720913
Succinic acid, di(4-methyl-3-nitrobenzyl) ester
CID 91721124
2,5-Dioxopyrrolidin-1-yl (2-nitrobenzyl) carbonate
CID 12959649
(2,5-dioxopyrrolidin-1-yl) (E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoate
CID 59584448
(2,5-Dioxopyrrolidin-1-yl) (3-nitrophenyl)methyl carbonate
CID 85798748
4-[[4-(3-Carboxypropanoyloxymethyl)-3-nitrophenyl]methoxy]-4-oxobutanoic acid
CID 150277448
(2,5-Dioxopyrrolidin-1-yl) [3-hydroxy-1-(2-nitrophenyl)propyl] carbonate
CID 154631249
1-[4-[[4-(Hydroxymethyl)-3-nitrophenyl]methoxy]butyl]pyrrole-2,5-dione
CID 156697510

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butanoate (CID 175103823) is (2,5-dioxopyrrolidin-1-yl) 4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butanoate is O=C(CCCOCc1ccc(CO)c([N+](=O)[O-])c1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butanoate?
The InChIKey is BOKRNOZPAZOGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O8/c19-9-12-4-3-11(8-13(12)18(23)24)10-25-7-1-2-16(22)26-17-14(20)5-6-15(17)21/h3-4,8,19H,1-2,5-7,9-10H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butanoate has a molecular weight of 366.33 g/mol, XLogP of 0.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butanoate is sourced from PubChem (CID 175103823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).