N-[(4-chlorophenyl)methyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide

C18H11ClN2O2 — CID 135418984

IUPACN-[(4-chlorophenyl)methyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide
SMILESN#C/C(=N\Cc1ccc(Cl)cc1)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C18H11ClN2O2/c19-12-7-5-11(6-8-12)10-21-15(9-20)16-17(22)13-3-1-2-4-14(13)18(16)23/h1-8,22H,10H2/b21-15+
InChIKeyOLFPBWBZTFHULY-RCCKNPSSSA-N
MW322.75 g/mol
LogP3.97
Rot. Bonds3

About N-[(4-chlorophenyl)methyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide

N-[(4-chlorophenyl)methyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide (PubChem CID 135418984) has the molecular formula C18H11ClN2O2 and a molecular weight of 322.75 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide
PubChem CID135418984
Molecular FormulaC18H11ClN2O2
Molecular Weight322.75 g/mol
Exact Mass322.05
IUPAC NameN-[(4-chlorophenyl)methyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide
SMILESN#C/C(=N\Cc1ccc(Cl)cc1)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C18H11ClN2O2/c19-12-7-5-11(6-8-12)10-21-15(9-20)16-17(22)13-3-1-2-4-14(13)18(16)23/h1-8,22H,10H2/b21-15+
InChIKeyOLFPBWBZTFHULY-RCCKNPSSSA-N
XLogP3.97
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 53.97
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-chlorophenyl)methyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide (CID 135418984) is N-[(4-chlorophenyl)methyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide is N#C/C(=N\Cc1ccc(Cl)cc1)C1=C(O)c2ccccc2C1=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide?
The InChIKey is OLFPBWBZTFHULY-RCCKNPSSSA-N. The full InChI is InChI=1S/C18H11ClN2O2/c19-12-7-5-11(6-8-12)10-21-15(9-20)16-17(22)13-3-1-2-4-14(13)18(16)23/h1-8,22H,10H2/b21-15+.
What are the key properties of N-[(4-chlorophenyl)methyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide?
N-[(4-chlorophenyl)methyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide has a molecular weight of 322.75 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide is sourced from PubChem (CID 135418984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).