4-[(4-cyanophenyl)-(2-propan-2-ylidenehydrazinyl)methyl]benzonitrile

C18H16N4 — CID 89001041

IUPAC4-[(4-cyanophenyl)-(2-propan-2-ylidenehydrazinyl)methyl]benzonitrile
SMILESCC(C)=NNC(c1ccc(C#N)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C18H16N4/c1-13(2)21-22-18(16-7-3-14(11-19)4-8-16)17-9-5-15(12-20)6-10-17/h3-10,18,22H,1-2H3
InChIKeyLXYKQSRQLHJYTN-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.50
Rot. Bonds4

About 4-[(4-cyanophenyl)-(2-propan-2-ylidenehydrazinyl)methyl]benzonitrile

4-[(4-cyanophenyl)-(2-propan-2-ylidenehydrazinyl)methyl]benzonitrile (PubChem CID 89001041) has the molecular formula C18H16N4 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)-(2-propan-2-ylidenehydrazinyl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-cyanophenyl)-(2-propan-2-ylidenehydrazinyl)methyl]benzonitrile
PubChem CID89001041
Molecular FormulaC18H16N4
Molecular Weight288.35 g/mol
Exact Mass288.14
IUPAC Name4-[(4-cyanophenyl)-(2-propan-2-ylidenehydrazinyl)methyl]benzonitrile
SMILESCC(C)=NNC(c1ccc(C#N)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C18H16N4/c1-13(2)21-22-18(16-7-3-14(11-19)4-8-16)17-9-5-15(12-20)6-10-17/h3-10,18,22H,1-2H3
InChIKeyLXYKQSRQLHJYTN-UHFFFAOYSA-N
XLogP3.50
TPSA71.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)-(2-propan-2-ylidenehydrazinyl)methyl]benzonitrile?
The IUPAC name of 4-[(4-cyanophenyl)-(2-propan-2-ylidenehydrazinyl)methyl]benzonitrile (CID 89001041) is 4-[(4-cyanophenyl)-(2-propan-2-ylidenehydrazinyl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-cyanophenyl)-(2-propan-2-ylidenehydrazinyl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-cyanophenyl)-(2-propan-2-ylidenehydrazinyl)methyl]benzonitrile is CC(C)=NNC(c1ccc(C#N)cc1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(4-cyanophenyl)-(2-propan-2-ylidenehydrazinyl)methyl]benzonitrile?
The InChIKey is LXYKQSRQLHJYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4/c1-13(2)21-22-18(16-7-3-14(11-19)4-8-16)17-9-5-15(12-20)6-10-17/h3-10,18,22H,1-2H3.
What are the key properties of 4-[(4-cyanophenyl)-(2-propan-2-ylidenehydrazinyl)methyl]benzonitrile?
4-[(4-cyanophenyl)-(2-propan-2-ylidenehydrazinyl)methyl]benzonitrile has a molecular weight of 288.35 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)-(2-propan-2-ylidenehydrazinyl)methyl]benzonitrile is sourced from PubChem (CID 89001041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).