N-(4-tert-butylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide

C21H18N2O2 — CID 135418988

IUPACN-(4-tert-butylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide
SMILESCC(C)(C)c1ccc(/N=C(\C#N)C2=C(O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H18N2O2/c1-21(2,3)13-8-10-14(11-9-13)23-17(12-22)18-19(24)15-6-4-5-7-16(15)20(18)25/h4-11,24H,1-3H3/b23-17+
InChIKeyMKHCCQZNRMGQJA-HAVVHWLPSA-N
MW330.39 g/mol
LogP4.75
Rot. Bonds2

About N-(4-tert-butylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide

N-(4-tert-butylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide (PubChem CID 135418988) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide
PubChem CID135418988
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC NameN-(4-tert-butylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide
SMILESCC(C)(C)c1ccc(/N=C(\C#N)C2=C(O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H18N2O2/c1-21(2,3)13-8-10-14(11-9-13)23-17(12-22)18-19(24)15-6-4-5-7-16(15)20(18)25/h4-11,24H,1-3H3/b23-17+
InChIKeyMKHCCQZNRMGQJA-HAVVHWLPSA-N
XLogP4.75
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide?
The IUPAC name of N-(4-tert-butylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide (CID 135418988) is N-(4-tert-butylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide.
What is the SMILES notation for N-(4-tert-butylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide?
The canonical SMILES for N-(4-tert-butylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide is CC(C)(C)c1ccc(/N=C(\C#N)C2=C(O)c3ccccc3C2=O)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide?
The InChIKey is MKHCCQZNRMGQJA-HAVVHWLPSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-21(2,3)13-8-10-14(11-9-13)23-17(12-22)18-19(24)15-6-4-5-7-16(15)20(18)25/h4-11,24H,1-3H3/b23-17+.
What are the key properties of N-(4-tert-butylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide?
N-(4-tert-butylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide has a molecular weight of 330.39 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide is sourced from PubChem (CID 135418988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).