5-propan-2-yloxybenzene-1,3-dicarbonitrile

C11H10N2O — CID 58503738

IUPAC5-propan-2-yloxybenzene-1,3-dicarbonitrile
SMILESCC(C)Oc1cc(C#N)cc(C#N)c1
InChIInChI=1S/C11H10N2O/c1-8(2)14-11-4-9(6-12)3-10(5-11)7-13/h3-5,8H,1-2H3
InChIKeyMTIXIEOZCYHDCN-UHFFFAOYSA-N
MW186.21 g/mol
LogP2.22
Rot. Bonds2

About 5-propan-2-yloxybenzene-1,3-dicarbonitrile

5-propan-2-yloxybenzene-1,3-dicarbonitrile (PubChem CID 58503738) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is 5-propan-2-yloxybenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-propan-2-yloxybenzene-1,3-dicarbonitrile
PubChem CID58503738
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name5-propan-2-yloxybenzene-1,3-dicarbonitrile
SMILESCC(C)Oc1cc(C#N)cc(C#N)c1
InChIInChI=1S/C11H10N2O/c1-8(2)14-11-4-9(6-12)3-10(5-11)7-13/h3-5,8H,1-2H3
InChIKeyMTIXIEOZCYHDCN-UHFFFAOYSA-N
XLogP2.22
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-propan-2-yloxybenzene-1,3-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yloxybenzene-1,3-dicarbonitrile?
The IUPAC name of 5-propan-2-yloxybenzene-1,3-dicarbonitrile (CID 58503738) is 5-propan-2-yloxybenzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-propan-2-yloxybenzene-1,3-dicarbonitrile?
The canonical SMILES for 5-propan-2-yloxybenzene-1,3-dicarbonitrile is CC(C)Oc1cc(C#N)cc(C#N)c1.
What is the InChIKey of 5-propan-2-yloxybenzene-1,3-dicarbonitrile?
The InChIKey is MTIXIEOZCYHDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O/c1-8(2)14-11-4-9(6-12)3-10(5-11)7-13/h3-5,8H,1-2H3.
What are the key properties of 5-propan-2-yloxybenzene-1,3-dicarbonitrile?
5-propan-2-yloxybenzene-1,3-dicarbonitrile has a molecular weight of 186.21 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yloxybenzene-1,3-dicarbonitrile is sourced from PubChem (CID 58503738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).