3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile

C13H15NO — CID 169484500

IUPAC3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile
SMILESCC(C)COc1ccc(C=CC#N)cc1
InChIInChI=1S/C13H15NO/c1-11(2)10-15-13-7-5-12(6-8-13)4-3-9-14/h3-8,11H,10H2,1-2H3
InChIKeyFDCVQTBTLIOTIT-UHFFFAOYSA-N
MW201.27 g/mol
LogP3.26
Rot. Bonds4

About 3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile

3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile (PubChem CID 169484500) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile
PubChem CID169484500
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile
SMILESCC(C)COc1ccc(C=CC#N)cc1
InChIInChI=1S/C13H15NO/c1-11(2)10-15-13-7-5-12(6-8-13)4-3-9-14/h3-8,11H,10H2,1-2H3
InChIKeyFDCVQTBTLIOTIT-UHFFFAOYSA-N
XLogP3.26
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromoprop-1-enyl)-4-(2-methylpropoxy)benzene
CID 169476628
3-[4-(2-methylpropoxy)phenyl]prop-2-en-1-amine
CID 169464663
3-[4-(2-methoxyethoxymethoxy)phenyl]prop-2-enenitrile
CID 141093693
ethane;4-(2-methylpropoxy)benzaldehyde
CID 143325995
3-[4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 131842632
3-[4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 4201747
(E)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 83477820
1-(2-methylprop-1-enyl)-4-(2-methylpropoxy)benzene
CID 20609364
6-(2-methylpropoxy)naphthalene-2-carbonitrile
CID 121256525
3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4015877
3-[4-[5-[4-(2-isocyanoethenyl)phenoxy]pentoxy]phenyl]prop-2-enenitrile
CID 72638566
(Z)-3-(4-ethylphenyl)prop-2-enenitrile
CID 56954563

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile?
The IUPAC name of 3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile (CID 169484500) is 3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for 3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile is CC(C)COc1ccc(C=CC#N)cc1.
What is the InChIKey of 3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile?
The InChIKey is FDCVQTBTLIOTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-11(2)10-15-13-7-5-12(6-8-13)4-3-9-14/h3-8,11H,10H2,1-2H3.
What are the key properties of 3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile?
3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile has a molecular weight of 201.27 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 169484500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).