3-butoxy-4-methoxybenzonitrile

C12H14NO2+ — CID 147818177

IUPAC3-butoxy-4-methoxybenzonitrile
SMILES[CH2+]CCCOc1cc(C#N)ccc1OC
InChIInChI=1S/C12H14NO2/c1-3-4-7-15-12-8-10(9-13)5-6-11(12)14-2/h5-6,8H,1,3-4,7H2,2H3/q+1
InChIKeyHOSHMLYILNCNTD-UHFFFAOYSA-N
MW204.25 g/mol
LogP2.56
Rot. Bonds5

About 3-butoxy-4-methoxybenzonitrile

3-butoxy-4-methoxybenzonitrile (PubChem CID 147818177) has the molecular formula C12H14NO2+ and a molecular weight of 204.25 g/mol. Its IUPAC name is 3-butoxy-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-butoxy-4-methoxybenzonitrile
PubChem CID147818177
Molecular FormulaC12H14NO2+
Molecular Weight204.25 g/mol
Exact Mass204.10
IUPAC Name3-butoxy-4-methoxybenzonitrile
SMILES[CH2+]CCCOc1cc(C#N)ccc1OC
InChIInChI=1S/C12H14NO2/c1-3-4-7-15-12-8-10(9-13)5-6-11(12)14-2/h5-6,8H,1,3-4,7H2,2H3/q+1
InChIKeyHOSHMLYILNCNTD-UHFFFAOYSA-N
XLogP2.56
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20993127
4-(3-ethoxypropoxy)-3-methoxybenzonitrile
CID 65175346
4-(5-chloropentoxy)-3-methoxybenzonitrile
CID 43348380
4-(9-bromononoxy)-3-methoxybenzonitrile
CID 105343210
4-methoxy-3-[2-(4-phenylphenoxy)ethoxy]benzonitrile
CID 20992555
3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 4808212
4-methoxy-3-(3-morpholin-4-ylpropoxy)benzonitrile
CID 10356088
3-ethoxy-4-hexoxybenzonitrile
CID 20993567
3-(5-cyano-2-methoxyphenoxy)propyl 4-methylbenzenesulfonate
CID 141419152
4-methoxy-3-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile
CID 20985770
4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile
CID 43807788
4-methoxy-3-(pyridin-2-ylmethoxy)benzonitrile
CID 117053030

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4-methoxybenzonitrile?
The IUPAC name of 3-butoxy-4-methoxybenzonitrile (CID 147818177) is 3-butoxy-4-methoxybenzonitrile.
What is the SMILES notation for 3-butoxy-4-methoxybenzonitrile?
The canonical SMILES for 3-butoxy-4-methoxybenzonitrile is [CH2+]CCCOc1cc(C#N)ccc1OC.
What is the InChIKey of 3-butoxy-4-methoxybenzonitrile?
The InChIKey is HOSHMLYILNCNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14NO2/c1-3-4-7-15-12-8-10(9-13)5-6-11(12)14-2/h5-6,8H,1,3-4,7H2,2H3/q+1.
What are the key properties of 3-butoxy-4-methoxybenzonitrile?
3-butoxy-4-methoxybenzonitrile has a molecular weight of 204.25 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-methoxybenzonitrile is sourced from PubChem (CID 147818177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).