2-hydroxy-4,7-dipropylisoindole-1,3-diimine

C14H19N3O — CID 23363508

IUPAC2-hydroxy-4,7-dipropylisoindole-1,3-diimine
SMILES[H]/N=C1/c2c(CCC)ccc(CCC)c2/C(=N/[H])N1O
InChIInChI=1S/C14H19N3O/c1-3-5-9-7-8-10(6-4-2)12-11(9)13(15)17(18)14(12)16/h7-8,15-16,18H,3-6H2,1-2H3/b15-13-,16-14-
InChIKeyUNJLXXNFDYHOQE-VMNXYWKNSA-N
MW245.33 g/mol
LogP2.95
Rot. Bonds4

About 2-hydroxy-4,7-dipropylisoindole-1,3-diimine

2-hydroxy-4,7-dipropylisoindole-1,3-diimine (PubChem CID 23363508) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-hydroxy-4,7-dipropylisoindole-1,3-diimine.

Molecular Properties

Compound Name2-hydroxy-4,7-dipropylisoindole-1,3-diimine
PubChem CID23363508
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-hydroxy-4,7-dipropylisoindole-1,3-diimine
SMILES[H]/N=C1/c2c(CCC)ccc(CCC)c2/C(=N/[H])N1O
InChIInChI=1S/C14H19N3O/c1-3-5-9-7-8-10(6-4-2)12-11(9)13(15)17(18)14(12)16/h7-8,15-16,18H,3-6H2,1-2H3/b15-13-,16-14-
InChIKeyUNJLXXNFDYHOQE-VMNXYWKNSA-N
XLogP2.95
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4,7-dipropylisoindole-1,3-diimine?
The IUPAC name of 2-hydroxy-4,7-dipropylisoindole-1,3-diimine (CID 23363508) is 2-hydroxy-4,7-dipropylisoindole-1,3-diimine.
What is the SMILES notation for 2-hydroxy-4,7-dipropylisoindole-1,3-diimine?
The canonical SMILES for 2-hydroxy-4,7-dipropylisoindole-1,3-diimine is [H]/N=C1/c2c(CCC)ccc(CCC)c2/C(=N/[H])N1O.
What is the InChIKey of 2-hydroxy-4,7-dipropylisoindole-1,3-diimine?
The InChIKey is UNJLXXNFDYHOQE-VMNXYWKNSA-N. The full InChI is InChI=1S/C14H19N3O/c1-3-5-9-7-8-10(6-4-2)12-11(9)13(15)17(18)14(12)16/h7-8,15-16,18H,3-6H2,1-2H3/b15-13-,16-14-.
What are the key properties of 2-hydroxy-4,7-dipropylisoindole-1,3-diimine?
2-hydroxy-4,7-dipropylisoindole-1,3-diimine has a molecular weight of 245.33 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4,7-dipropylisoindole-1,3-diimine is sourced from PubChem (CID 23363508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).