3-formyl-4-(2-methylpropoxy)benzonitrile

C12H13NO2 — CID 66553606

IUPAC3-formyl-4-(2-methylpropoxy)benzonitrile
SMILESCC(C)COc1ccc(C#N)cc1C=O
InChIInChI=1S/C12H13NO2/c1-9(2)8-15-12-4-3-10(6-13)5-11(12)7-14/h3-5,7,9H,8H2,1-2H3
InChIKeyPQHKQTAZQYGVEX-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.41
Rot. Bonds4

About 3-formyl-4-(2-methylpropoxy)benzonitrile

3-formyl-4-(2-methylpropoxy)benzonitrile (PubChem CID 66553606) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-formyl-4-(2-methylpropoxy)benzonitrile.

Molecular Properties

Compound Name3-formyl-4-(2-methylpropoxy)benzonitrile
PubChem CID66553606
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-formyl-4-(2-methylpropoxy)benzonitrile
SMILESCC(C)COc1ccc(C#N)cc1C=O
InChIInChI=1S/C12H13NO2/c1-9(2)8-15-12-4-3-10(6-13)5-11(12)7-14/h3-5,7,9H,8H2,1-2H3
InChIKeyPQHKQTAZQYGVEX-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylpropoxy)-3-propan-2-ylbenzonitrile
CID 82263972
3-tert-butyl-4-(2-methylpropoxy)benzonitrile
CID 82263936
2-(2-methylpropoxy)-5-phenylbenzaldehyde
CID 54795057
6-(2-methylpropoxy)naphthalene-2-carbonitrile
CID 121256525
3-fluoro-4-[(4-fluoro-2-formylphenoxy)methyl]benzonitrile
CID 107697217
4-(methoxymethoxy)-3-(3-oxoprop-1-enyl)benzonitrile
CID 73449993
3-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile
CID 43213407
3,5-dimethyl-4-(2-methylpropoxy)benzonitrile
CID 65454303
4-formyl-3-(3-methylbut-2-enoxy)benzonitrile
CID 101239651
2-(2-hydroxypropoxy)-5-nitrobenzaldehyde
CID 60884121
carbanide;gold(3+);2-(2-methylpropoxy)benzene-4-ide-1-carbaldehyde
CID 175700713
3-fluoro-4-(2-methylbutoxy)benzonitrile
CID 103792131

Frequently Asked Questions

What is the IUPAC name of 3-formyl-4-(2-methylpropoxy)benzonitrile?
The IUPAC name of 3-formyl-4-(2-methylpropoxy)benzonitrile (CID 66553606) is 3-formyl-4-(2-methylpropoxy)benzonitrile.
What is the SMILES notation for 3-formyl-4-(2-methylpropoxy)benzonitrile?
The canonical SMILES for 3-formyl-4-(2-methylpropoxy)benzonitrile is CC(C)COc1ccc(C#N)cc1C=O.
What is the InChIKey of 3-formyl-4-(2-methylpropoxy)benzonitrile?
The InChIKey is PQHKQTAZQYGVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-9(2)8-15-12-4-3-10(6-13)5-11(12)7-14/h3-5,7,9H,8H2,1-2H3.
What are the key properties of 3-formyl-4-(2-methylpropoxy)benzonitrile?
3-formyl-4-(2-methylpropoxy)benzonitrile has a molecular weight of 203.24 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-4-(2-methylpropoxy)benzonitrile is sourced from PubChem (CID 66553606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).