2-cyclopropyl-4-propan-2-yloxybenzonitrile

C13H15NO — CID 176886654

IUPAC2-cyclopropyl-4-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(C#N)c(C2CC2)c1
InChIInChI=1S/C13H15NO/c1-9(2)15-12-6-5-11(8-14)13(7-12)10-3-4-10/h5-7,9-10H,3-4H2,1-2H3
InChIKeyARCCWNBWUDLSLB-UHFFFAOYSA-N
MW201.27 g/mol
LogP3.22
Rot. Bonds3

About 2-cyclopropyl-4-propan-2-yloxybenzonitrile

2-cyclopropyl-4-propan-2-yloxybenzonitrile (PubChem CID 176886654) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-cyclopropyl-4-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name2-cyclopropyl-4-propan-2-yloxybenzonitrile
PubChem CID176886654
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name2-cyclopropyl-4-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(C#N)c(C2CC2)c1
InChIInChI=1S/C13H15NO/c1-9(2)15-12-6-5-11(8-14)13(7-12)10-3-4-10/h5-7,9-10H,3-4H2,1-2H3
InChIKeyARCCWNBWUDLSLB-UHFFFAOYSA-N
XLogP3.22
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-propan-2-yloxybenzonitrile?
The IUPAC name of 2-cyclopropyl-4-propan-2-yloxybenzonitrile (CID 176886654) is 2-cyclopropyl-4-propan-2-yloxybenzonitrile.
What is the SMILES notation for 2-cyclopropyl-4-propan-2-yloxybenzonitrile?
The canonical SMILES for 2-cyclopropyl-4-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(C#N)c(C2CC2)c1.
What is the InChIKey of 2-cyclopropyl-4-propan-2-yloxybenzonitrile?
The InChIKey is ARCCWNBWUDLSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-9(2)15-12-6-5-11(8-14)13(7-12)10-3-4-10/h5-7,9-10H,3-4H2,1-2H3.
What are the key properties of 2-cyclopropyl-4-propan-2-yloxybenzonitrile?
2-cyclopropyl-4-propan-2-yloxybenzonitrile has a molecular weight of 201.27 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-propan-2-yloxybenzonitrile is sourced from PubChem (CID 176886654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).