4-(3-methylbut-3-enoxy)naphthalene-1-carbonitrile

C16H15NO — CID 114088515

IUPAC4-(3-methylbut-3-enoxy)naphthalene-1-carbonitrile
SMILESC=C(C)CCOc1ccc(C#N)c2ccccc12
InChIInChI=1S/C16H15NO/c1-12(2)9-10-18-16-8-7-13(11-17)14-5-3-4-6-15(14)16/h3-8H,1,9-10H2,2H3
InChIKeyZWVMBFWGDUNUOE-UHFFFAOYSA-N
MW237.30 g/mol
LogP4.06
Rot. Bonds4

About 4-(3-methylbut-3-enoxy)naphthalene-1-carbonitrile

4-(3-methylbut-3-enoxy)naphthalene-1-carbonitrile (PubChem CID 114088515) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-(3-methylbut-3-enoxy)naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-(3-methylbut-3-enoxy)naphthalene-1-carbonitrile
PubChem CID114088515
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name4-(3-methylbut-3-enoxy)naphthalene-1-carbonitrile
SMILESC=C(C)CCOc1ccc(C#N)c2ccccc12
InChIInChI=1S/C16H15NO/c1-12(2)9-10-18-16-8-7-13(11-17)14-5-3-4-6-15(14)16/h3-8H,1,9-10H2,2H3
InChIKeyZWVMBFWGDUNUOE-UHFFFAOYSA-N
XLogP4.06
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-cyclopropylethoxy)naphthalene-1-carbonitrile
CID 106201503
4-(3-methylbut-3-enoxy)naphthalene-1-sulfonamide
CID 114473017
[2-(3-methylbut-3-enoxy)naphthalen-1-yl]boronic acid
CID 114472965
4-phenylmethoxynaphthalene-1-carbonitrile
CID 23318695
1-bromo-2-(3-methylbut-3-enoxy)naphthalene
CID 114472659
3-(3-methylbut-3-enoxy)pyridine-2-carbonitrile
CID 114470195
4-methyl-3-(3-methylbut-3-enoxy)benzonitrile
CID 104922613
4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)benzonitrile
CID 114472632
4-(trifluoromethoxy)naphthalene-1-carbonitrile
CID 118819268
3-methoxy-5-(3-methylbut-3-enoxy)benzonitrile
CID 103566906
5-(3-methylbut-3-enoxy)quinoline-8-sulfonamide
CID 103045343
1,4-dibutoxynaphthalene-2-carbonitrile
CID 102193876

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbut-3-enoxy)naphthalene-1-carbonitrile?
The IUPAC name of 4-(3-methylbut-3-enoxy)naphthalene-1-carbonitrile (CID 114088515) is 4-(3-methylbut-3-enoxy)naphthalene-1-carbonitrile.
What is the SMILES notation for 4-(3-methylbut-3-enoxy)naphthalene-1-carbonitrile?
The canonical SMILES for 4-(3-methylbut-3-enoxy)naphthalene-1-carbonitrile is C=C(C)CCOc1ccc(C#N)c2ccccc12.
What is the InChIKey of 4-(3-methylbut-3-enoxy)naphthalene-1-carbonitrile?
The InChIKey is ZWVMBFWGDUNUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO/c1-12(2)9-10-18-16-8-7-13(11-17)14-5-3-4-6-15(14)16/h3-8H,1,9-10H2,2H3.
What are the key properties of 4-(3-methylbut-3-enoxy)naphthalene-1-carbonitrile?
4-(3-methylbut-3-enoxy)naphthalene-1-carbonitrile has a molecular weight of 237.30 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbut-3-enoxy)naphthalene-1-carbonitrile is sourced from PubChem (CID 114088515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).