3,5-dimethyl-4-(3-oxopropoxy)benzonitrile

C12H13NO2 — CID 65470226

IUPAC3,5-dimethyl-4-(3-oxopropoxy)benzonitrile
SMILESCc1cc(C#N)cc(C)c1OCCC=O
InChIInChI=1S/C12H13NO2/c1-9-6-11(8-13)7-10(2)12(9)15-5-3-4-14/h4,6-7H,3,5H2,1-2H3
InChIKeyCAKMRFQLKIUAAV-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.14
Rot. Bonds4

About 3,5-dimethyl-4-(3-oxopropoxy)benzonitrile

3,5-dimethyl-4-(3-oxopropoxy)benzonitrile (PubChem CID 65470226) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3,5-dimethyl-4-(3-oxopropoxy)benzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-(3-oxopropoxy)benzonitrile
PubChem CID65470226
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3,5-dimethyl-4-(3-oxopropoxy)benzonitrile
SMILESCc1cc(C#N)cc(C)c1OCCC=O
InChIInChI=1S/C12H13NO2/c1-9-6-11(8-13)7-10(2)12(9)15-5-3-4-14/h4,6-7H,3,5H2,1-2H3
InChIKeyCAKMRFQLKIUAAV-UHFFFAOYSA-N
XLogP2.14
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-4-(2-methylpropoxy)benzonitrile
CID 65454303
4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile
CID 103867927
methyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate
CID 65454282
4-[2-(2-aminoethoxy)ethoxy]-3,5-dimethylbenzonitrile
CID 103482555
3,5-dimethyl-4-(4,4,4-trifluorobutoxy)benzonitrile
CID 113326406
3,5-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzonitrile
CID 106724797
6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid
CID 65454851
2-(4-cyano-2,6-dimethylphenoxy)acetic acid
CID 65455986
4-hept-6-ynoxy-3,5-dimethylbenzonitrile
CID 19804371
5-(4-cyano-2,6-dimethylphenoxy)pentane-1-sulfonyl chloride
CID 65471384
5-(4-oxobutoxy)benzene-1,3-dicarbonitrile
CID 176714940
4-(2-hydroxybutoxy)-3,5-dimethylbenzonitrile
CID 65454290

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(3-oxopropoxy)benzonitrile?
The IUPAC name of 3,5-dimethyl-4-(3-oxopropoxy)benzonitrile (CID 65470226) is 3,5-dimethyl-4-(3-oxopropoxy)benzonitrile.
What is the SMILES notation for 3,5-dimethyl-4-(3-oxopropoxy)benzonitrile?
The canonical SMILES for 3,5-dimethyl-4-(3-oxopropoxy)benzonitrile is Cc1cc(C#N)cc(C)c1OCCC=O.
What is the InChIKey of 3,5-dimethyl-4-(3-oxopropoxy)benzonitrile?
The InChIKey is CAKMRFQLKIUAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-9-6-11(8-13)7-10(2)12(9)15-5-3-4-14/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-(3-oxopropoxy)benzonitrile?
3,5-dimethyl-4-(3-oxopropoxy)benzonitrile has a molecular weight of 203.24 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(3-oxopropoxy)benzonitrile is sourced from PubChem (CID 65470226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).