3-butan-2-yl-2-[(E)-hydroxyiminomethyl]benzonitrile

C12H14N2O — CID 134177899

IUPAC3-butan-2-yl-2-[(E)-hydroxyiminomethyl]benzonitrile
SMILESCCC(C)c1cccc(C#N)c1/C=N/O
InChIInChI=1S/C12H14N2O/c1-3-9(2)11-6-4-5-10(7-13)12(11)8-14-15/h4-6,8-9,15H,3H2,1-2H3/b14-8+
InChIKeyDFBZORREYAFHDP-RIYZIHGNSA-N
MW202.26 g/mol
LogP2.88
Rot. Bonds3

About 3-butan-2-yl-2-[(E)-hydroxyiminomethyl]benzonitrile

3-butan-2-yl-2-[(E)-hydroxyiminomethyl]benzonitrile (PubChem CID 134177899) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3-butan-2-yl-2-[(E)-hydroxyiminomethyl]benzonitrile.

Molecular Properties

Compound Name3-butan-2-yl-2-[(E)-hydroxyiminomethyl]benzonitrile
PubChem CID134177899
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3-butan-2-yl-2-[(E)-hydroxyiminomethyl]benzonitrile
SMILESCCC(C)c1cccc(C#N)c1/C=N/O
InChIInChI=1S/C12H14N2O/c1-3-9(2)11-6-4-5-10(7-13)12(11)8-14-15/h4-6,8-9,15H,3H2,1-2H3/b14-8+
InChIKeyDFBZORREYAFHDP-RIYZIHGNSA-N
XLogP2.88
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-butan-2-yl-2-[(E)-hydroxyiminomethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-butan-2-yl-2-hydroxybenzonitrile
CID 67236185
3-(fluoromethyl)-2-[(E)-hydroxyiminomethyl]benzonitrile
CID 145443411
methyl N-(2-butan-2-yl-6-cyanophenyl)carbamate
CID 146507319
2-[(2-butan-2-ylphenoxy)methyl]benzonitrile
CID 43080642
N-[2-amino-2-(2-butan-2-yl-6-cyanophenyl)ethyl]prop-2-enamide
CID 168905818
4-[(E)-hydroxyiminomethyl]-2-propan-2-ylbenzonitrile
CID 121221920
2-[(2S)-butan-2-yl]-6-ethylbenzaldehyde
CID 124562964
2-ethoxybenzene-1,3-dicarbonitrile
CID 23083446
3-[(1R)-1-aminobutyl]-2-hydroxybenzonitrile
CID 55262996
benzene;2,3-di(butan-2-yl)phenol
CID 67178643
3-methanehydrazonoyl-2-methylbenzonitrile
CID 168529204
2-[(2-butan-2-ylphenoxy)methyl]-4-fluorobenzonitrile
CID 107903266

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2-[(E)-hydroxyiminomethyl]benzonitrile?
The IUPAC name of 3-butan-2-yl-2-[(E)-hydroxyiminomethyl]benzonitrile (CID 134177899) is 3-butan-2-yl-2-[(E)-hydroxyiminomethyl]benzonitrile.
What is the SMILES notation for 3-butan-2-yl-2-[(E)-hydroxyiminomethyl]benzonitrile?
The canonical SMILES for 3-butan-2-yl-2-[(E)-hydroxyiminomethyl]benzonitrile is CCC(C)c1cccc(C#N)c1/C=N/O.
What is the InChIKey of 3-butan-2-yl-2-[(E)-hydroxyiminomethyl]benzonitrile?
The InChIKey is DFBZORREYAFHDP-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H14N2O/c1-3-9(2)11-6-4-5-10(7-13)12(11)8-14-15/h4-6,8-9,15H,3H2,1-2H3/b14-8+.
What are the key properties of 3-butan-2-yl-2-[(E)-hydroxyiminomethyl]benzonitrile?
3-butan-2-yl-2-[(E)-hydroxyiminomethyl]benzonitrile has a molecular weight of 202.26 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2-[(E)-hydroxyiminomethyl]benzonitrile is sourced from PubChem (CID 134177899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).