3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]benzonitrile

C18H16N2O — CID 45483823

IUPAC3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]benzonitrile
SMILESCC1(C)C/C(=N\O)c2ccc(-c3cccc(C#N)c3)cc21
InChIInChI=1S/C18H16N2O/c1-18(2)10-17(20-21)15-7-6-14(9-16(15)18)13-5-3-4-12(8-13)11-19/h3-9,21H,10H2,1-2H3/b20-17+
InChIKeyJIKHATGBFZSJGW-LVZFUZTISA-N
MW276.34 g/mol
LogP4.08
Rot. Bonds1

About 3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]benzonitrile

3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]benzonitrile (PubChem CID 45483823) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]benzonitrile
PubChem CID45483823
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]benzonitrile
SMILESCC1(C)C/C(=N\O)c2ccc(-c3cccc(C#N)c3)cc21
InChIInChI=1S/C18H16N2O/c1-18(2)10-17(20-21)15-7-6-14(9-16(15)18)13-5-3-4-12(8-13)11-19/h3-9,21H,10H2,1-2H3/b20-17+
InChIKeyJIKHATGBFZSJGW-LVZFUZTISA-N
XLogP4.08
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of 3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]benzonitrile?
The IUPAC name of 3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]benzonitrile (CID 45483823) is 3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]benzonitrile.
What is the SMILES notation for 3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]benzonitrile?
The canonical SMILES for 3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]benzonitrile is CC1(C)C/C(=N\O)c2ccc(-c3cccc(C#N)c3)cc21.
What is the InChIKey of 3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]benzonitrile?
The InChIKey is JIKHATGBFZSJGW-LVZFUZTISA-N. The full InChI is InChI=1S/C18H16N2O/c1-18(2)10-17(20-21)15-7-6-14(9-16(15)18)13-5-3-4-12(8-13)11-19/h3-9,21H,10H2,1-2H3/b20-17+.
What are the key properties of 3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]benzonitrile?
3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]benzonitrile has a molecular weight of 276.34 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]benzonitrile is sourced from PubChem (CID 45483823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).