N-(3-fluoro-4-methylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide

C18H11FN2O2 — CID 135418987

IUPACN-(3-fluoro-4-methylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide
SMILESCc1ccc(/N=C(\C#N)C2=C(O)c3ccccc3C2=O)cc1F
InChIInChI=1S/C18H11FN2O2/c1-10-6-7-11(8-14(10)19)21-15(9-20)16-17(22)12-4-2-3-5-13(12)18(16)23/h2-8,22H,1H3/b21-15+
InChIKeyKTGHYRJOIWDVCY-RCCKNPSSSA-N
MW306.30 g/mol
LogP3.90
Rot. Bonds2

About N-(3-fluoro-4-methylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide

N-(3-fluoro-4-methylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide (PubChem CID 135418987) has the molecular formula C18H11FN2O2 and a molecular weight of 306.30 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide
PubChem CID135418987
Molecular FormulaC18H11FN2O2
Molecular Weight306.30 g/mol
Exact Mass306.08
IUPAC NameN-(3-fluoro-4-methylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide
SMILESCc1ccc(/N=C(\C#N)C2=C(O)c3ccccc3C2=O)cc1F
InChIInChI=1S/C18H11FN2O2/c1-10-6-7-11(8-14(10)19)21-15(9-20)16-17(22)12-4-2-3-5-13(12)18(16)23/h2-8,22H,1H3/b21-15+
InChIKeyKTGHYRJOIWDVCY-RCCKNPSSSA-N
XLogP3.90
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 53.90
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-(3-fluoro-4-methylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide (CID 135418987) is N-(3-fluoro-4-methylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide is Cc1ccc(/N=C(\C#N)C2=C(O)c3ccccc3C2=O)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide?
The InChIKey is KTGHYRJOIWDVCY-RCCKNPSSSA-N. The full InChI is InChI=1S/C18H11FN2O2/c1-10-6-7-11(8-14(10)19)21-15(9-20)16-17(22)12-4-2-3-5-13(12)18(16)23/h2-8,22H,1H3/b21-15+.
What are the key properties of N-(3-fluoro-4-methylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide?
N-(3-fluoro-4-methylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide has a molecular weight of 306.30 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide is sourced from PubChem (CID 135418987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).