3-methyl-5-propan-2-yloxybenzonitrile

C11H13NO — CID 58503696

IUPAC3-methyl-5-propan-2-yloxybenzonitrile
SMILESCc1cc(C#N)cc(OC(C)C)c1
InChIInChI=1S/C11H13NO/c1-8(2)13-11-5-9(3)4-10(6-11)7-12/h4-6,8H,1-3H3
InChIKeyKABCQLOTMBBFCL-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.65
Rot. Bonds2

About 3-methyl-5-propan-2-yloxybenzonitrile

3-methyl-5-propan-2-yloxybenzonitrile (PubChem CID 58503696) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 3-methyl-5-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name3-methyl-5-propan-2-yloxybenzonitrile
PubChem CID58503696
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name3-methyl-5-propan-2-yloxybenzonitrile
SMILESCc1cc(C#N)cc(OC(C)C)c1
InChIInChI=1S/C11H13NO/c1-8(2)13-11-5-9(3)4-10(6-11)7-12/h4-6,8H,1-3H3
InChIKeyKABCQLOTMBBFCL-UHFFFAOYSA-N
XLogP2.65
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-propan-2-yloxybenzonitrile?
The IUPAC name of 3-methyl-5-propan-2-yloxybenzonitrile (CID 58503696) is 3-methyl-5-propan-2-yloxybenzonitrile.
What is the SMILES notation for 3-methyl-5-propan-2-yloxybenzonitrile?
The canonical SMILES for 3-methyl-5-propan-2-yloxybenzonitrile is Cc1cc(C#N)cc(OC(C)C)c1.
What is the InChIKey of 3-methyl-5-propan-2-yloxybenzonitrile?
The InChIKey is KABCQLOTMBBFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-8(2)13-11-5-9(3)4-10(6-11)7-12/h4-6,8H,1-3H3.
What are the key properties of 3-methyl-5-propan-2-yloxybenzonitrile?
3-methyl-5-propan-2-yloxybenzonitrile has a molecular weight of 175.23 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-propan-2-yloxybenzonitrile is sourced from PubChem (CID 58503696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).