4-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)benzonitrile

C14H15NO — CID 57386740

IUPAC4-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)benzonitrile
SMILESCC1=C(C)CC(c2ccc(C#N)cc2)OC1
InChIInChI=1S/C14H15NO/c1-10-7-14(16-9-11(10)2)13-5-3-12(8-15)4-6-13/h3-6,14H,7,9H2,1-2H3
InChIKeyMCUWZOPWIHCPLJ-UHFFFAOYSA-N
MW213.28 g/mol
LogP3.36
Rot. Bonds1

About 4-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)benzonitrile

4-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)benzonitrile (PubChem CID 57386740) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)benzonitrile
PubChem CID57386740
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name4-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)benzonitrile
SMILESCC1=C(C)CC(c2ccc(C#N)cc2)OC1
InChIInChI=1S/C14H15NO/c1-10-7-14(16-9-11(10)2)13-5-3-12(8-15)4-6-13/h3-6,14H,7,9H2,1-2H3
InChIKeyMCUWZOPWIHCPLJ-UHFFFAOYSA-N
XLogP3.36
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 53.36
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

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4-(4-fluorooxan-2-yl)benzonitrile
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CID 86345224
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4-(5-ethyl-5-hydroxy-4-oxooxolan-2-yl)benzonitrile
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4-(5-tert-butyl-1,4-oxazepan-2-yl)benzonitrile
CID 106352878
4-[4-[(2S,5R)-5-heptyl-1,4-dioxan-2-yl]phenyl]benzonitrile
CID 70418834
4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]benzonitrile
CID 7055598
4-[(2R)-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile
CID 25136970
4-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)benzonitrile
CID 114154375

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)benzonitrile?
The IUPAC name of 4-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)benzonitrile (CID 57386740) is 4-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)benzonitrile.
What is the SMILES notation for 4-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)benzonitrile?
The canonical SMILES for 4-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)benzonitrile is CC1=C(C)CC(c2ccc(C#N)cc2)OC1.
What is the InChIKey of 4-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)benzonitrile?
The InChIKey is MCUWZOPWIHCPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c1-10-7-14(16-9-11(10)2)13-5-3-12(8-15)4-6-13/h3-6,14H,7,9H2,1-2H3.
What are the key properties of 4-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)benzonitrile?
4-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)benzonitrile has a molecular weight of 213.28 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)benzonitrile is sourced from PubChem (CID 57386740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).