2-[(2R)-2-(chloromethyl)-2-hydroxybutoxy]isoindole-1,3-dione

C13H14ClNO4 — CID 69313479

IUPAC2-[(2R)-2-(chloromethyl)-2-hydroxybutoxy]isoindole-1,3-dione
SMILESCC[C@](O)(CCl)CON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H14ClNO4/c1-2-13(18,7-14)8-19-15-11(16)9-5-3-4-6-10(9)12(15)17/h3-6,18H,2,7-8H2,1H3/t13-/m0/s1
InChIKeyQJTWHOJQJFVZLV-ZDUSSCGKSA-N
MW283.71 g/mol
LogP1.59
Rot. Bonds5

About 2-[(2R)-2-(chloromethyl)-2-hydroxybutoxy]isoindole-1,3-dione

2-[(2R)-2-(chloromethyl)-2-hydroxybutoxy]isoindole-1,3-dione (PubChem CID 69313479) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is 2-[(2R)-2-(chloromethyl)-2-hydroxybutoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R)-2-(chloromethyl)-2-hydroxybutoxy]isoindole-1,3-dione
PubChem CID69313479
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name2-[(2R)-2-(chloromethyl)-2-hydroxybutoxy]isoindole-1,3-dione
SMILESCC[C@](O)(CCl)CON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H14ClNO4/c1-2-13(18,7-14)8-19-15-11(16)9-5-3-4-6-10(9)12(15)17/h3-6,18H,2,7-8H2,1H3/t13-/m0/s1
InChIKeyQJTWHOJQJFVZLV-ZDUSSCGKSA-N
XLogP1.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1,3-dioxoisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate
CID 164510784
2-(2-aminoprop-2-enoxy)isoindole-1,3-dione;methanamine;propane
CID 143480902
2-[2-(chloromethoxy)ethoxy]isoindole-1,3-dione
CID 86101763
2-[(chloroamino)methoxy]isoindole-1,3-dione
CID 89136693
2-[[4-(chloromethyl)phenyl]methoxy]isoindole-1,3-dione
CID 23315738
2-pent-2-enoxyisoindole-1,3-dione
CID 59905208
2-[2-(diethylamino)ethoxy]isoindole-1,3-dione
CID 15918162
3-(1,3-dioxoisoindol-2-yl)oxypropyl-trimethylazanium
CID 155683089
bis(1,3-dioxoisoindol-2-yl) oxalate
CID 13423760
2-(4-oxopentoxy)isoindole-1,3-dione
CID 46910149
2-aminooxyisoindole-1,3-dione
CID 89054763
2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyacetyl]oxyethoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)oxyacetate
CID 21239173

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(chloromethyl)-2-hydroxybutoxy]isoindole-1,3-dione?
The IUPAC name of 2-[(2R)-2-(chloromethyl)-2-hydroxybutoxy]isoindole-1,3-dione (CID 69313479) is 2-[(2R)-2-(chloromethyl)-2-hydroxybutoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R)-2-(chloromethyl)-2-hydroxybutoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R)-2-(chloromethyl)-2-hydroxybutoxy]isoindole-1,3-dione is CC[C@](O)(CCl)CON1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2R)-2-(chloromethyl)-2-hydroxybutoxy]isoindole-1,3-dione?
The InChIKey is QJTWHOJQJFVZLV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-2-13(18,7-14)8-19-15-11(16)9-5-3-4-6-10(9)12(15)17/h3-6,18H,2,7-8H2,1H3/t13-/m0/s1.
What are the key properties of 2-[(2R)-2-(chloromethyl)-2-hydroxybutoxy]isoindole-1,3-dione?
2-[(2R)-2-(chloromethyl)-2-hydroxybutoxy]isoindole-1,3-dione has a molecular weight of 283.71 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(chloromethyl)-2-hydroxybutoxy]isoindole-1,3-dione is sourced from PubChem (CID 69313479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).