4,6-dichloro-2-(5-hydroxypentyl)-3-oxo-1H-isoindole-1-carbonitrile

C14H14Cl2N2O2 — CID 110449222

IUPAC4,6-dichloro-2-(5-hydroxypentyl)-3-oxo-1H-isoindole-1-carbonitrile
SMILESN#CC1c2cc(Cl)cc(Cl)c2C(=O)N1CCCCCO
InChIInChI=1S/C14H14Cl2N2O2/c15-9-6-10-12(8-17)18(4-2-1-3-5-19)14(20)13(10)11(16)7-9/h6-7,12,19H,1-5H2
InChIKeyJTFYLJLSOCGDRY-UHFFFAOYSA-N
MW313.18 g/mol
LogP3.18
Rot. Bonds5

About 4,6-dichloro-2-(5-hydroxypentyl)-3-oxo-1H-isoindole-1-carbonitrile

4,6-dichloro-2-(5-hydroxypentyl)-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110449222) has the molecular formula C14H14Cl2N2O2 and a molecular weight of 313.18 g/mol. Its IUPAC name is 4,6-dichloro-2-(5-hydroxypentyl)-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name4,6-dichloro-2-(5-hydroxypentyl)-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110449222
Molecular FormulaC14H14Cl2N2O2
Molecular Weight313.18 g/mol
Exact Mass312.04
IUPAC Name4,6-dichloro-2-(5-hydroxypentyl)-3-oxo-1H-isoindole-1-carbonitrile
SMILESN#CC1c2cc(Cl)cc(Cl)c2C(=O)N1CCCCCO
InChIInChI=1S/C14H14Cl2N2O2/c15-9-6-10-12(8-17)18(4-2-1-3-5-19)14(20)13(10)11(16)7-9/h6-7,12,19H,1-5H2
InChIKeyJTFYLJLSOCGDRY-UHFFFAOYSA-N
XLogP3.18
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-(5-hydroxypentyl)-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 4,6-dichloro-2-(5-hydroxypentyl)-3-oxo-1H-isoindole-1-carbonitrile (CID 110449222) is 4,6-dichloro-2-(5-hydroxypentyl)-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 4,6-dichloro-2-(5-hydroxypentyl)-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 4,6-dichloro-2-(5-hydroxypentyl)-3-oxo-1H-isoindole-1-carbonitrile is N#CC1c2cc(Cl)cc(Cl)c2C(=O)N1CCCCCO.
What is the InChIKey of 4,6-dichloro-2-(5-hydroxypentyl)-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is JTFYLJLSOCGDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O2/c15-9-6-10-12(8-17)18(4-2-1-3-5-19)14(20)13(10)11(16)7-9/h6-7,12,19H,1-5H2.
What are the key properties of 4,6-dichloro-2-(5-hydroxypentyl)-3-oxo-1H-isoindole-1-carbonitrile?
4,6-dichloro-2-(5-hydroxypentyl)-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 313.18 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-(5-hydroxypentyl)-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110449222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).