3-chloro-5-methoxy-4-propan-2-yloxybenzonitrile

C11H12ClNO2 — CID 3415762

IUPAC3-chloro-5-methoxy-4-propan-2-yloxybenzonitrile
SMILESCOc1cc(C#N)cc(Cl)c1OC(C)C
InChIInChI=1S/C11H12ClNO2/c1-7(2)15-11-9(12)4-8(6-13)5-10(11)14-3/h4-5,7H,1-3H3
InChIKeyWMMYRTPTGMOELR-UHFFFAOYSA-N
MW225.67 g/mol
LogP3.01
Rot. Bonds3

About 3-chloro-5-methoxy-4-propan-2-yloxybenzonitrile

3-chloro-5-methoxy-4-propan-2-yloxybenzonitrile (PubChem CID 3415762) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is 3-chloro-5-methoxy-4-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name3-chloro-5-methoxy-4-propan-2-yloxybenzonitrile
PubChem CID3415762
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC Name3-chloro-5-methoxy-4-propan-2-yloxybenzonitrile
SMILESCOc1cc(C#N)cc(Cl)c1OC(C)C
InChIInChI=1S/C11H12ClNO2/c1-7(2)15-11-9(12)4-8(6-13)5-10(11)14-3/h4-5,7H,1-3H3
InChIKeyWMMYRTPTGMOELR-UHFFFAOYSA-N
XLogP3.01
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methoxy-4-propan-2-yloxybenzonitrile?
The IUPAC name of 3-chloro-5-methoxy-4-propan-2-yloxybenzonitrile (CID 3415762) is 3-chloro-5-methoxy-4-propan-2-yloxybenzonitrile.
What is the SMILES notation for 3-chloro-5-methoxy-4-propan-2-yloxybenzonitrile?
The canonical SMILES for 3-chloro-5-methoxy-4-propan-2-yloxybenzonitrile is COc1cc(C#N)cc(Cl)c1OC(C)C.
What is the InChIKey of 3-chloro-5-methoxy-4-propan-2-yloxybenzonitrile?
The InChIKey is WMMYRTPTGMOELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-7(2)15-11-9(12)4-8(6-13)5-10(11)14-3/h4-5,7H,1-3H3.
What are the key properties of 3-chloro-5-methoxy-4-propan-2-yloxybenzonitrile?
3-chloro-5-methoxy-4-propan-2-yloxybenzonitrile has a molecular weight of 225.67 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxy-4-propan-2-yloxybenzonitrile is sourced from PubChem (CID 3415762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).