4-[(E)-hydroxyiminomethyl]-2-propan-2-ylbenzonitrile

C11H12N2O — CID 121221920

IUPAC4-[(E)-hydroxyiminomethyl]-2-propan-2-ylbenzonitrile
SMILESCC(C)c1cc(/C=N/O)ccc1C#N
InChIInChI=1S/C11H12N2O/c1-8(2)11-5-9(7-13-14)3-4-10(11)6-12/h3-5,7-8,14H,1-2H3/b13-7+
InChIKeyHNCRDVHTZDLDBQ-NTUHNPAUSA-N
MW188.23 g/mol
LogP2.49
Rot. Bonds2

About 4-[(E)-hydroxyiminomethyl]-2-propan-2-ylbenzonitrile

4-[(E)-hydroxyiminomethyl]-2-propan-2-ylbenzonitrile (PubChem CID 121221920) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 4-[(E)-hydroxyiminomethyl]-2-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name4-[(E)-hydroxyiminomethyl]-2-propan-2-ylbenzonitrile
PubChem CID121221920
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name4-[(E)-hydroxyiminomethyl]-2-propan-2-ylbenzonitrile
SMILESCC(C)c1cc(/C=N/O)ccc1C#N
InChIInChI=1S/C11H12N2O/c1-8(2)11-5-9(7-13-14)3-4-10(11)6-12/h3-5,7-8,14H,1-2H3/b13-7+
InChIKeyHNCRDVHTZDLDBQ-NTUHNPAUSA-N
XLogP2.49
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.49
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'}

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Related Compounds

N-((2-methylphenyl)methylidene)hydroxylamine
CID 6904185
4-(1-Methylethyl)benzaldehyde oxime
CID 96358
1-(4-cyanophenyl)-N-methylmethanimine oxide
CID 3036337
4-(Isopropyl)benzaldehyde oxime
CID 6871301
2-Methyl-benzaldoxime
CID 102401
2,4,6-Trimethylbenzaldehyde oxime
CID 5373878
4-Cyanobenzaldoxime
CID 9612397
3-Cyanobenzaldehyde oxime
CID 11062521
N-[(4-tert-butylphenyl)methylidene]hydroxylamine
CID 1275951
(NE)-N-[[3-[(E)-hydroxyiminomethyl]-2,4,6-trimethylphenyl]methylidene]hydroxylamine
CID 5338006
4-(Tert-butyl)benzenecarbaldehyde oxime
CID 6903755
4-Ethylbenzaldehyde oxime
CID 6904166

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-hydroxyiminomethyl]-2-propan-2-ylbenzonitrile?
The IUPAC name of 4-[(E)-hydroxyiminomethyl]-2-propan-2-ylbenzonitrile (CID 121221920) is 4-[(E)-hydroxyiminomethyl]-2-propan-2-ylbenzonitrile.
What is the SMILES notation for 4-[(E)-hydroxyiminomethyl]-2-propan-2-ylbenzonitrile?
The canonical SMILES for 4-[(E)-hydroxyiminomethyl]-2-propan-2-ylbenzonitrile is CC(C)c1cc(/C=N/O)ccc1C#N.
What is the InChIKey of 4-[(E)-hydroxyiminomethyl]-2-propan-2-ylbenzonitrile?
The InChIKey is HNCRDVHTZDLDBQ-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H12N2O/c1-8(2)11-5-9(7-13-14)3-4-10(11)6-12/h3-5,7-8,14H,1-2H3/b13-7+.
What are the key properties of 4-[(E)-hydroxyiminomethyl]-2-propan-2-ylbenzonitrile?
4-[(E)-hydroxyiminomethyl]-2-propan-2-ylbenzonitrile has a molecular weight of 188.23 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-hydroxyiminomethyl]-2-propan-2-ylbenzonitrile is sourced from PubChem (CID 121221920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).