2-[(3-chloro-4-fluorophenyl)iminomethyl]-3-hydroxyinden-1-one

C16H9ClFNO2 — CID 135406186

IUPAC2-[(3-chloro-4-fluorophenyl)iminomethyl]-3-hydroxyinden-1-one
SMILESO=C1C(/C=N/c2ccc(F)c(Cl)c2)=C(O)c2ccccc21
InChIInChI=1S/C16H9ClFNO2/c17-13-7-9(5-6-14(13)18)19-8-12-15(20)10-3-1-2-4-11(10)16(12)21/h1-8,20H/b19-8+
InChIKeyPWTNUWFBNBFPHU-UFWORHAWSA-N
MW301.70 g/mol
LogP4.35
Rot. Bonds2

About 2-[(3-chloro-4-fluorophenyl)iminomethyl]-3-hydroxyinden-1-one

2-[(3-chloro-4-fluorophenyl)iminomethyl]-3-hydroxyinden-1-one (PubChem CID 135406186) has the molecular formula C16H9ClFNO2 and a molecular weight of 301.70 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)iminomethyl]-3-hydroxyinden-1-one.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)iminomethyl]-3-hydroxyinden-1-one
PubChem CID135406186
Molecular FormulaC16H9ClFNO2
Molecular Weight301.70 g/mol
Exact Mass301.03
IUPAC Name2-[(3-chloro-4-fluorophenyl)iminomethyl]-3-hydroxyinden-1-one
SMILESO=C1C(/C=N/c2ccc(F)c(Cl)c2)=C(O)c2ccccc21
InChIInChI=1S/C16H9ClFNO2/c17-13-7-9(5-6-14(13)18)19-8-12-15(20)10-3-1-2-4-11(10)16(12)21/h1-8,20H/b19-8+
InChIKeyPWTNUWFBNBFPHU-UFWORHAWSA-N
XLogP4.35
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.70
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[(3-chloro-4-fluorophenyl)iminomethyl]-3-hydroxyinden-1-one?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)iminomethyl]-3-hydroxyinden-1-one (CID 135406186) is 2-[(3-chloro-4-fluorophenyl)iminomethyl]-3-hydroxyinden-1-one.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)iminomethyl]-3-hydroxyinden-1-one?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)iminomethyl]-3-hydroxyinden-1-one is O=C1C(/C=N/c2ccc(F)c(Cl)c2)=C(O)c2ccccc21.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)iminomethyl]-3-hydroxyinden-1-one?
The InChIKey is PWTNUWFBNBFPHU-UFWORHAWSA-N. The full InChI is InChI=1S/C16H9ClFNO2/c17-13-7-9(5-6-14(13)18)19-8-12-15(20)10-3-1-2-4-11(10)16(12)21/h1-8,20H/b19-8+.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)iminomethyl]-3-hydroxyinden-1-one?
2-[(3-chloro-4-fluorophenyl)iminomethyl]-3-hydroxyinden-1-one has a molecular weight of 301.70 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)iminomethyl]-3-hydroxyinden-1-one is sourced from PubChem (CID 135406186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).