4-[5-[(E)-pent-2-enoxy]pyrimidin-2-yl]benzonitrile

C16H15N3O — CID 70153711

IUPAC4-[5-[(E)-pent-2-enoxy]pyrimidin-2-yl]benzonitrile
SMILESCC/C=C/COc1cnc(-c2ccc(C#N)cc2)nc1
InChIInChI=1S/C16H15N3O/c1-2-3-4-9-20-15-11-18-16(19-12-15)14-7-5-13(10-17)6-8-14/h3-8,11-12H,2,9H2,1H3/b4-3+
InChIKeyNTYUPMJCUFNVQQ-ONEGZZNKSA-N
MW265.32 g/mol
LogP3.36
Rot. Bonds5

About 4-[5-[(E)-pent-2-enoxy]pyrimidin-2-yl]benzonitrile

4-[5-[(E)-pent-2-enoxy]pyrimidin-2-yl]benzonitrile (PubChem CID 70153711) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is 4-[5-[(E)-pent-2-enoxy]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(E)-pent-2-enoxy]pyrimidin-2-yl]benzonitrile
PubChem CID70153711
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name4-[5-[(E)-pent-2-enoxy]pyrimidin-2-yl]benzonitrile
SMILESCC/C=C/COc1cnc(-c2ccc(C#N)cc2)nc1
InChIInChI=1S/C16H15N3O/c1-2-3-4-9-20-15-11-18-16(19-12-15)14-7-5-13(10-17)6-8-14/h3-8,11-12H,2,9H2,1H3/b4-3+
InChIKeyNTYUPMJCUFNVQQ-ONEGZZNKSA-N
XLogP3.36
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-but-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile;4-[5-(4-pent-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile
CID 162048919
4-[4-(5-hept-4-enoxypyrimidin-2-yl)phenyl]benzonitrile
CID 70153530
4-[5-(4-but-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile
CID 70371810
4-(5-heptoxypyrimidin-2-yl)benzonitrile
CID 21388862
4-[4-[5-[(Z)-pent-3-enoxy]pyrimidin-2-yl]phenyl]benzonitrile
CID 70153434
4-(4-hex-2-enoxyphenyl)benzonitrile
CID 54202434
4-[4-[(E)-but-2-enoxy]phenyl]benzonitrile
CID 70154357
4-[5-[4-[(E)-hex-2-enoxy]cyclohexyl]pyrimidin-2-yl]benzonitrile
CID 70371627
4-[5-(4-hex-2-enoxycyclohexyl)pyrimidin-2-yl]benzonitrile
CID 70371628
4-[(E)-but-2-enoxy]benzonitrile
CID 24709745
5-[(E)-dodec-2-enoxy]-2-[4-(4-pentoxybutoxy)phenyl]pyrimidine
CID 67681607
2-[2-(4-cyanophenyl)pyrimidin-5-yl]oxyethyl 2-methylprop-2-enoate
CID 102068469

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-pent-2-enoxy]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 4-[5-[(E)-pent-2-enoxy]pyrimidin-2-yl]benzonitrile (CID 70153711) is 4-[5-[(E)-pent-2-enoxy]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[(E)-pent-2-enoxy]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[(E)-pent-2-enoxy]pyrimidin-2-yl]benzonitrile is CC/C=C/COc1cnc(-c2ccc(C#N)cc2)nc1.
What is the InChIKey of 4-[5-[(E)-pent-2-enoxy]pyrimidin-2-yl]benzonitrile?
The InChIKey is NTYUPMJCUFNVQQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H15N3O/c1-2-3-4-9-20-15-11-18-16(19-12-15)14-7-5-13(10-17)6-8-14/h3-8,11-12H,2,9H2,1H3/b4-3+.
What are the key properties of 4-[5-[(E)-pent-2-enoxy]pyrimidin-2-yl]benzonitrile?
4-[5-[(E)-pent-2-enoxy]pyrimidin-2-yl]benzonitrile has a molecular weight of 265.32 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-pent-2-enoxy]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 70153711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).