3-chloro-5-propan-2-yloxybenzonitrile

C10H10ClNO — CID 58503685

IUPAC3-chloro-5-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C10H10ClNO/c1-7(2)13-10-4-8(6-12)3-9(11)5-10/h3-5,7H,1-2H3
InChIKeyJCXPKJYVWQDFBA-UHFFFAOYSA-N
MW195.65 g/mol
LogP3.00
Rot. Bonds2

About 3-chloro-5-propan-2-yloxybenzonitrile

3-chloro-5-propan-2-yloxybenzonitrile (PubChem CID 58503685) has the molecular formula C10H10ClNO and a molecular weight of 195.65 g/mol. Its IUPAC name is 3-chloro-5-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name3-chloro-5-propan-2-yloxybenzonitrile
PubChem CID58503685
Molecular FormulaC10H10ClNO
Molecular Weight195.65 g/mol
Exact Mass195.05
IUPAC Name3-chloro-5-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C10H10ClNO/c1-7(2)13-10-4-8(6-12)3-9(11)5-10/h3-5,7H,1-2H3
InChIKeyJCXPKJYVWQDFBA-UHFFFAOYSA-N
XLogP3.00
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-chloro-5-propan-2-yloxybenzonitrile 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 3-chloro-5-propan-2-yloxybenzonitrile?
The IUPAC name of 3-chloro-5-propan-2-yloxybenzonitrile (CID 58503685) is 3-chloro-5-propan-2-yloxybenzonitrile.
What is the SMILES notation for 3-chloro-5-propan-2-yloxybenzonitrile?
The canonical SMILES for 3-chloro-5-propan-2-yloxybenzonitrile is CC(C)Oc1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-chloro-5-propan-2-yloxybenzonitrile?
The InChIKey is JCXPKJYVWQDFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO/c1-7(2)13-10-4-8(6-12)3-9(11)5-10/h3-5,7H,1-2H3.
What are the key properties of 3-chloro-5-propan-2-yloxybenzonitrile?
3-chloro-5-propan-2-yloxybenzonitrile has a molecular weight of 195.65 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-propan-2-yloxybenzonitrile is sourced from PubChem (CID 58503685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).