3-methoxy-5-(2-methylpropoxy)benzonitrile

C12H15NO2 — CID 103566832

IUPAC3-methoxy-5-(2-methylpropoxy)benzonitrile
SMILESCOc1cc(C#N)cc(OCC(C)C)c1
InChIInChI=1S/C12H15NO2/c1-9(2)8-15-12-5-10(7-13)4-11(6-12)14-3/h4-6,9H,8H2,1-3H3
InChIKeyBRYOSMPHZKQQCO-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.60
Rot. Bonds4

About 3-methoxy-5-(2-methylpropoxy)benzonitrile

3-methoxy-5-(2-methylpropoxy)benzonitrile (PubChem CID 103566832) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-methoxy-5-(2-methylpropoxy)benzonitrile.

Molecular Properties

Compound Name3-methoxy-5-(2-methylpropoxy)benzonitrile
PubChem CID103566832
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name3-methoxy-5-(2-methylpropoxy)benzonitrile
SMILESCOc1cc(C#N)cc(OCC(C)C)c1
InChIInChI=1S/C12H15NO2/c1-9(2)8-15-12-5-10(7-13)4-11(6-12)14-3/h4-6,9H,8H2,1-3H3
InChIKeyBRYOSMPHZKQQCO-UHFFFAOYSA-N
XLogP2.60
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-(2-methylpropoxy)benzonitrile
CID 102817718
3-(2-amino-2-phenylethoxy)-5-methoxybenzonitrile
CID 103567459
3-(2-cyanoethoxy)-5-methoxybenzonitrile
CID 103566780
3-methoxy-5-prop-2-enoxybenzonitrile
CID 103566833
3-[3-(tert-butylamino)-2-hydroxypropoxy]-5-methoxybenzonitrile
CID 103566629
3-methoxy-5-(3-methyl-5-sulfanylpentoxy)benzonitrile
CID 103568381
3,5-dimethyl-4-(2-methylpropoxy)benzonitrile
CID 65454303
3-(3-butoxy-2-hydroxypropoxy)-5-methoxybenzonitrile
CID 107263213
6-(2-methylpropoxy)naphthalene-2-carbonitrile
CID 121256525
3-[(E)-but-2-enoxy]-5-methoxybenzonitrile
CID 103567035
3-methoxy-5-pent-4-ynoxybenzonitrile
CID 103567166
3-(6-hydroxyhexoxy)-5-methoxybenzonitrile
CID 103577964

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(2-methylpropoxy)benzonitrile?
The IUPAC name of 3-methoxy-5-(2-methylpropoxy)benzonitrile (CID 103566832) is 3-methoxy-5-(2-methylpropoxy)benzonitrile.
What is the SMILES notation for 3-methoxy-5-(2-methylpropoxy)benzonitrile?
The canonical SMILES for 3-methoxy-5-(2-methylpropoxy)benzonitrile is COc1cc(C#N)cc(OCC(C)C)c1.
What is the InChIKey of 3-methoxy-5-(2-methylpropoxy)benzonitrile?
The InChIKey is BRYOSMPHZKQQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9(2)8-15-12-5-10(7-13)4-11(6-12)14-3/h4-6,9H,8H2,1-3H3.
What are the key properties of 3-methoxy-5-(2-methylpropoxy)benzonitrile?
3-methoxy-5-(2-methylpropoxy)benzonitrile has a molecular weight of 205.26 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(2-methylpropoxy)benzonitrile is sourced from PubChem (CID 103566832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).