N-(4-chloro-5-fluoro-2-hydroxyphenyl)-2-cyanoacetamide

C9H6ClFN2O2 — CID 168522906

IUPACN-(4-chloro-5-fluoro-2-hydroxyphenyl)-2-cyanoacetamide
SMILESN#CCC(=O)Nc1cc(F)c(Cl)cc1O
InChIInChI=1S/C9H6ClFN2O2/c10-5-3-8(14)7(4-6(5)11)13-9(15)1-2-12/h3-4,14H,1H2,(H,13,15)
InChIKeyLVLNWZDAPHHBAF-UHFFFAOYSA-N
MW228.61 g/mol
LogP2.04
Rot. Bonds2

About N-(4-chloro-5-fluoro-2-hydroxyphenyl)-2-cyanoacetamide

N-(4-chloro-5-fluoro-2-hydroxyphenyl)-2-cyanoacetamide (PubChem CID 168522906) has the molecular formula C9H6ClFN2O2 and a molecular weight of 228.61 g/mol. Its IUPAC name is N-(4-chloro-5-fluoro-2-hydroxyphenyl)-2-cyanoacetamide.

Molecular Properties

Compound NameN-(4-chloro-5-fluoro-2-hydroxyphenyl)-2-cyanoacetamide
PubChem CID168522906
Molecular FormulaC9H6ClFN2O2
Molecular Weight228.61 g/mol
Exact Mass228.01
IUPAC NameN-(4-chloro-5-fluoro-2-hydroxyphenyl)-2-cyanoacetamide
SMILESN#CCC(=O)Nc1cc(F)c(Cl)cc1O
InChIInChI=1S/C9H6ClFN2O2/c10-5-3-8(14)7(4-6(5)11)13-9(15)1-2-12/h3-4,14H,1H2,(H,13,15)
InChIKeyLVLNWZDAPHHBAF-UHFFFAOYSA-N
XLogP2.04
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.61
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-fluorophenyl)-2-cyanoacetamide
CID 43438521
2-cyano-N-(2,4-dichlorophenyl)acetamide
CID 693146
2-cyano-N-(2,3-dichloro-4-fluorophenyl)acetamide
CID 168520371
N-(2-bromo-5-chlorophenyl)-2-cyanoacetamide
CID 81270486
N-(2-bromo-3,5-dichloro-4-fluorophenyl)-2-cyanoacetamide
CID 168522300
N-(4-bromo-2-cyano-5-fluorophenyl)-2-cyanoacetamide
CID 168523196
N-(5-chloro-2,4-disulfamoylphenyl)-2-cyanoacetamide
CID 168520102
N-(4-bromo-2-chlorophenyl)-2-cyanoacetamide
CID 43347407
4-[(2-cyanoacetyl)amino]-3-fluorobenzoic acid
CID 168520110
N-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2-cyanoacetamide
CID 168522276
2-cyano-N-(4-ethyl-2-hydroxyphenyl)acetamide
CID 168520330
1-[(2-cyanoacetyl)amino]-3-(2,5-dichlorophenyl)thiourea
CID 146579570

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-5-fluoro-2-hydroxyphenyl)-2-cyanoacetamide?
The IUPAC name of N-(4-chloro-5-fluoro-2-hydroxyphenyl)-2-cyanoacetamide (CID 168522906) is N-(4-chloro-5-fluoro-2-hydroxyphenyl)-2-cyanoacetamide.
What is the SMILES notation for N-(4-chloro-5-fluoro-2-hydroxyphenyl)-2-cyanoacetamide?
The canonical SMILES for N-(4-chloro-5-fluoro-2-hydroxyphenyl)-2-cyanoacetamide is N#CCC(=O)Nc1cc(F)c(Cl)cc1O.
What is the InChIKey of N-(4-chloro-5-fluoro-2-hydroxyphenyl)-2-cyanoacetamide?
The InChIKey is LVLNWZDAPHHBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFN2O2/c10-5-3-8(14)7(4-6(5)11)13-9(15)1-2-12/h3-4,14H,1H2,(H,13,15).
What are the key properties of N-(4-chloro-5-fluoro-2-hydroxyphenyl)-2-cyanoacetamide?
N-(4-chloro-5-fluoro-2-hydroxyphenyl)-2-cyanoacetamide has a molecular weight of 228.61 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-5-fluoro-2-hydroxyphenyl)-2-cyanoacetamide is sourced from PubChem (CID 168522906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).