3-hydroxy-2-[(3-nitrophenyl)methyl]-3H-isoindol-1-one

C15H12N2O4 — CID 141210999

IUPAC3-hydroxy-2-[(3-nitrophenyl)methyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(O)N1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O4/c18-14-12-6-1-2-7-13(12)15(19)16(14)9-10-4-3-5-11(8-10)17(20)21/h1-8,14,18H,9H2
InChIKeyLETJJLQIDGVFCB-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.24
Rot. Bonds3

About 3-hydroxy-2-[(3-nitrophenyl)methyl]-3H-isoindol-1-one

3-hydroxy-2-[(3-nitrophenyl)methyl]-3H-isoindol-1-one (PubChem CID 141210999) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 3-hydroxy-2-[(3-nitrophenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(3-nitrophenyl)methyl]-3H-isoindol-1-one
PubChem CID141210999
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name3-hydroxy-2-[(3-nitrophenyl)methyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(O)N1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O4/c18-14-12-6-1-2-7-13(12)15(19)16(14)9-10-4-3-5-11(8-10)17(20)21/h1-8,14,18H,9H2
InChIKeyLETJJLQIDGVFCB-UHFFFAOYSA-N
XLogP2.24
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-ethylphenyl)methyl]-3-hydroxy-3H-isoindol-1-one
CID 143155464
3-[(1,3-dioxoisoindol-2-yl)methyl]-N'-(3-nitrobenzoyl)benzohydrazide
CID 55334448
2-[(4-nitrophenyl)methyl]-3-phenyl-3H-isoindol-1-one
CID 118601687
3-hydroxy-2-[(2,3,3-trimethylindol-5-yl)methyl]-3H-isoindol-1-one
CID 70799181
N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)acetamide
CID 1177159
1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol
CID 90709675
(2R)-1,3-dibenzyl-2-(2-fluorophenyl)-6-nitro-2H-quinazolin-4-one
CID 41200793
(2R)-3-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 41064113
1,3-dibenzyl-6-nitro-2-phenyl-2H-quinazolin-4-one
CID 5030007
3,5-dinitro-1-[(3-nitrophenyl)methyl]pyridin-4-one
CID 125114610
2-(3-nitrophenyl)ethanamine;2-[2-(3-nitrophenyl)ethyl]isoindole-1,3-dione
CID 162171519
4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenol
CID 36839446

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(3-nitrophenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 3-hydroxy-2-[(3-nitrophenyl)methyl]-3H-isoindol-1-one (CID 141210999) is 3-hydroxy-2-[(3-nitrophenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-hydroxy-2-[(3-nitrophenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 3-hydroxy-2-[(3-nitrophenyl)methyl]-3H-isoindol-1-one is O=C1c2ccccc2C(O)N1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-hydroxy-2-[(3-nitrophenyl)methyl]-3H-isoindol-1-one?
The InChIKey is LETJJLQIDGVFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c18-14-12-6-1-2-7-13(12)15(19)16(14)9-10-4-3-5-11(8-10)17(20)21/h1-8,14,18H,9H2.
What are the key properties of 3-hydroxy-2-[(3-nitrophenyl)methyl]-3H-isoindol-1-one?
3-hydroxy-2-[(3-nitrophenyl)methyl]-3H-isoindol-1-one has a molecular weight of 284.27 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(3-nitrophenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 141210999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).