4-[(E)-pentan-2-ylideneamino]oxybenzonitrile

C12H14N2O — CID 139928939

IUPAC4-[(E)-pentan-2-ylideneamino]oxybenzonitrile
SMILESCCC/C(C)=N/Oc1ccc(C#N)cc1
InChIInChI=1S/C12H14N2O/c1-3-4-10(2)14-15-12-7-5-11(9-13)6-8-12/h5-8H,3-4H2,1-2H3/b14-10+
InChIKeyJJJXBONZMBPQPR-GXDHUFHOSA-N
MW202.26 g/mol
LogP3.11
Rot. Bonds4

About 4-[(E)-pentan-2-ylideneamino]oxybenzonitrile

4-[(E)-pentan-2-ylideneamino]oxybenzonitrile (PubChem CID 139928939) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 4-[(E)-pentan-2-ylideneamino]oxybenzonitrile.

Molecular Properties

Compound Name4-[(E)-pentan-2-ylideneamino]oxybenzonitrile
PubChem CID139928939
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name4-[(E)-pentan-2-ylideneamino]oxybenzonitrile
SMILESCCC/C(C)=N/Oc1ccc(C#N)cc1
InChIInChI=1S/C12H14N2O/c1-3-4-10(2)14-15-12-7-5-11(9-13)6-8-12/h5-8H,3-4H2,1-2H3/b14-10+
InChIKeyJJJXBONZMBPQPR-GXDHUFHOSA-N
XLogP3.11
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

3-methyl-4-(pentan-2-ylideneamino)benzonitrile
CID 153345667
4-decoxybenzonitrile
CID 19021371
4-(2-propylsulfanylethoxy)benzonitrile
CID 43290089
ethane;4-(3-oxobutoxy)benzonitrile
CID 91075303
4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
CID 43213507
ethane;4-hexan-3-yloxybenzonitrile
CID 143097609
4-(4-propylphenoxy)benzonitrile
CID 20986267
(4-cyanophenyl) propanoate
CID 643285
N-(butan-2-ylideneamino)-2-(4-cyanophenoxy)acetamide
CID 3686210
4-methoxy(13C)benzonitrile
CID 175991125
N-[4-[2-(4-cyanophenoxy)ethoxy]phenyl]acetamide
CID 51142297
4-[2-(2-butoxyethoxy)ethoxy]benzonitrile
CID 43289691

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-pentan-2-ylideneamino]oxybenzonitrile?
The IUPAC name of 4-[(E)-pentan-2-ylideneamino]oxybenzonitrile (CID 139928939) is 4-[(E)-pentan-2-ylideneamino]oxybenzonitrile.
What is the SMILES notation for 4-[(E)-pentan-2-ylideneamino]oxybenzonitrile?
The canonical SMILES for 4-[(E)-pentan-2-ylideneamino]oxybenzonitrile is CCC/C(C)=N/Oc1ccc(C#N)cc1.
What is the InChIKey of 4-[(E)-pentan-2-ylideneamino]oxybenzonitrile?
The InChIKey is JJJXBONZMBPQPR-GXDHUFHOSA-N. The full InChI is InChI=1S/C12H14N2O/c1-3-4-10(2)14-15-12-7-5-11(9-13)6-8-12/h5-8H,3-4H2,1-2H3/b14-10+.
What are the key properties of 4-[(E)-pentan-2-ylideneamino]oxybenzonitrile?
4-[(E)-pentan-2-ylideneamino]oxybenzonitrile has a molecular weight of 202.26 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-pentan-2-ylideneamino]oxybenzonitrile is sourced from PubChem (CID 139928939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).