1-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butyl]pyrrole-2,5-dione

C16H18N2O6 — CID 156697510

IUPAC1-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCCCOCc1ccc(CO)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O6/c19-10-13-4-3-12(9-14(13)18(22)23)11-24-8-2-1-7-17-15(20)5-6-16(17)21/h3-6,9,19H,1-2,7-8,10-11H2
InChIKeyXVZYAFJOVWHNPU-UHFFFAOYSA-N
MW334.33 g/mol
LogP1.31
Rot. Bonds9

About 1-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butyl]pyrrole-2,5-dione

1-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butyl]pyrrole-2,5-dione (PubChem CID 156697510) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is 1-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butyl]pyrrole-2,5-dione
PubChem CID156697510
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name1-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCCCOCc1ccc(CO)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O6/c19-10-13-4-3-12(9-14(13)18(22)23)11-24-8-2-1-7-17-15(20)5-6-16(17)21/h3-6,9,19H,1-2,7-8,10-11H2
InChIKeyXVZYAFJOVWHNPU-UHFFFAOYSA-N
XLogP1.31
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butyl]pyrrole-2,5-dione (CID 156697510) is 1-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1CCCCOCc1ccc(CO)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butyl]pyrrole-2,5-dione?
The InChIKey is XVZYAFJOVWHNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6/c19-10-13-4-3-12(9-14(13)18(22)23)11-24-8-2-1-7-17-15(20)5-6-16(17)21/h3-6,9,19H,1-2,7-8,10-11H2.
What are the key properties of 1-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butyl]pyrrole-2,5-dione?
1-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butyl]pyrrole-2,5-dione has a molecular weight of 334.33 g/mol, XLogP of 1.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butyl]pyrrole-2,5-dione is sourced from PubChem (CID 156697510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).