2-(6-chloro-1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl nitrate

C10H9ClN2O5 — CID 18949896

IUPAC2-(6-chloro-1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl nitrate
SMILESO=C1c2ccc(Cl)cc2C(O)N1CCO[N+](=O)[O-]
InChIInChI=1S/C10H9ClN2O5/c11-6-1-2-7-8(5-6)10(15)12(9(7)14)3-4-18-13(16)17/h1-2,5,10,15H,3-4H2
InChIKeyMQUHKGWOYXPGKB-UHFFFAOYSA-N
MW272.64 g/mol
LogP1.00
Rot. Bonds4

About 2-(6-chloro-1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl nitrate

2-(6-chloro-1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl nitrate (PubChem CID 18949896) has the molecular formula C10H9ClN2O5 and a molecular weight of 272.64 g/mol. Its IUPAC name is 2-(6-chloro-1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl nitrate.

Molecular Properties

Compound Name2-(6-chloro-1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl nitrate
PubChem CID18949896
Molecular FormulaC10H9ClN2O5
Molecular Weight272.64 g/mol
Exact Mass272.02
IUPAC Name2-(6-chloro-1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl nitrate
SMILESO=C1c2ccc(Cl)cc2C(O)N1CCO[N+](=O)[O-]
InChIInChI=1S/C10H9ClN2O5/c11-6-1-2-7-8(5-6)10(15)12(9(7)14)3-4-18-13(16)17/h1-2,5,10,15H,3-4H2
InChIKeyMQUHKGWOYXPGKB-UHFFFAOYSA-N
XLogP1.00
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.64
LogP ≤ 51.00
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'}

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Related Compounds

5-chloro-3-hydroxy-2-(2-methylpropyl)-3H-isoindol-1-one
CID 22025424
[2-(2-nitrooxyethyl)-3-oxo-1H-isoindol-1-yl] acetate
CID 18949902
2-benzyl-5-chloro-3-phenyl-3H-isoindol-1-one
CID 132543851
1-hydroxy-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxylic acid
CID 20854919
2-(6-bromo-1-hydroxy-3-oxo-1H-isoindol-2-yl)acetic acid
CID 91444435
3-hydroxy-2-[(3-nitrophenyl)methyl]-3H-isoindol-1-one
CID 141210999
2-(7-cyano-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate
CID 18997101
2-[3-(2-chlorophenyl)propyl]-3-hydroxy-3H-isoindol-1-one
CID 129298800
2-[5-[2-(methylamino)ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate
CID 70471333
(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 24813254
4-[(6-chloro-1-cyano-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid
CID 110448339
3-hydroxy-2-(2-trimethylsilylethyl)-3H-isoindol-1-one
CID 10658286

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl nitrate?
The IUPAC name of 2-(6-chloro-1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl nitrate (CID 18949896) is 2-(6-chloro-1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl nitrate.
What is the SMILES notation for 2-(6-chloro-1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl nitrate?
The canonical SMILES for 2-(6-chloro-1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl nitrate is O=C1c2ccc(Cl)cc2C(O)N1CCO[N+](=O)[O-].
What is the InChIKey of 2-(6-chloro-1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl nitrate?
The InChIKey is MQUHKGWOYXPGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O5/c11-6-1-2-7-8(5-6)10(15)12(9(7)14)3-4-18-13(16)17/h1-2,5,10,15H,3-4H2.
What are the key properties of 2-(6-chloro-1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl nitrate?
2-(6-chloro-1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl nitrate has a molecular weight of 272.64 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl nitrate is sourced from PubChem (CID 18949896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).