1-[[3-(1-hydroxyethyl)-4-nitrophenyl]methyl]pyrrole-2,5-dione

C13H12N2O5 — CID 69254012

IUPAC1-[[3-(1-hydroxyethyl)-4-nitrophenyl]methyl]pyrrole-2,5-dione
SMILESCC(O)c1cc(CN2C(=O)C=CC2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O5/c1-8(16)10-6-9(2-3-11(10)15(19)20)7-14-12(17)4-5-13(14)18/h2-6,8,16H,7H2,1H3
InChIKeyDGYUXMKEIGGYBW-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.07
Rot. Bonds4

About 1-[[3-(1-hydroxyethyl)-4-nitrophenyl]methyl]pyrrole-2,5-dione

1-[[3-(1-hydroxyethyl)-4-nitrophenyl]methyl]pyrrole-2,5-dione (PubChem CID 69254012) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 1-[[3-(1-hydroxyethyl)-4-nitrophenyl]methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[3-(1-hydroxyethyl)-4-nitrophenyl]methyl]pyrrole-2,5-dione
PubChem CID69254012
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name1-[[3-(1-hydroxyethyl)-4-nitrophenyl]methyl]pyrrole-2,5-dione
SMILESCC(O)c1cc(CN2C(=O)C=CC2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O5/c1-8(16)10-6-9(2-3-11(10)15(19)20)7-14-12(17)4-5-13(14)18/h2-6,8,16H,7H2,1H3
InChIKeyDGYUXMKEIGGYBW-UHFFFAOYSA-N
XLogP1.07
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

1-[[3-[1-(2,5-dioxopyrrolidin-1-yl)oxyethyl]-4-nitrophenyl]methyl]pyrrole-2,5-dione
CID 102471966
1-[(4-methyl-3-nitrophenyl)methyl]pyrrole-2,5-dione
CID 102248981
CID 89194362
CID 89194362
(1R)-1-(5-methyl-2-nitrophenyl)ethanol
CID 144909779
1-[5-(4-methylphenyl)-2-nitrophenyl]ethanol
CID 177352423
4-(1-hydroxyethyl)-5-nitrobenzene-1,2-diol
CID 121371654
1-[5-(4-methoxyphenyl)-2-nitrophenyl]ethanol
CID 177352466
2-(difluoromethyl)-4-ethyl-1-nitrobenzene
CID 156647991
(1S)-1-(4-methyl-2-nitrophenyl)ethanol
CID 155352153
4-(1-hydroxyethyl)-3-nitrophenol
CID 143117945
ethane;4-(1-hydroxyethyl)-3-nitrophenol
CID 143117944
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(1-hydroxyethyl)-4-nitrophenyl]methyl]pyrrole-2,5-dione?
The IUPAC name of 1-[[3-(1-hydroxyethyl)-4-nitrophenyl]methyl]pyrrole-2,5-dione (CID 69254012) is 1-[[3-(1-hydroxyethyl)-4-nitrophenyl]methyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[[3-(1-hydroxyethyl)-4-nitrophenyl]methyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[[3-(1-hydroxyethyl)-4-nitrophenyl]methyl]pyrrole-2,5-dione is CC(O)c1cc(CN2C(=O)C=CC2=O)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[[3-(1-hydroxyethyl)-4-nitrophenyl]methyl]pyrrole-2,5-dione?
The InChIKey is DGYUXMKEIGGYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-8(16)10-6-9(2-3-11(10)15(19)20)7-14-12(17)4-5-13(14)18/h2-6,8,16H,7H2,1H3.
What are the key properties of 1-[[3-(1-hydroxyethyl)-4-nitrophenyl]methyl]pyrrole-2,5-dione?
1-[[3-(1-hydroxyethyl)-4-nitrophenyl]methyl]pyrrole-2,5-dione has a molecular weight of 276.25 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(1-hydroxyethyl)-4-nitrophenyl]methyl]pyrrole-2,5-dione is sourced from PubChem (CID 69254012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).