2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide

C16H12ClFN4O2 — CID 146508004

IUPAC2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide
SMILESC/N=C(\N)NC(=O)c1c(O)ccc(C#N)c1-c1cccc(F)c1Cl
InChIInChI=1S/C16H12ClFN4O2/c1-21-16(20)22-15(24)13-11(23)6-5-8(7-19)12(13)9-3-2-4-10(18)14(9)17/h2-6,23H,1H3,(H3,20,21,22,24)
InChIKeyJKUCHCVCEKJOEQ-UHFFFAOYSA-N
MW346.75 g/mol
LogP2.40
Rot. Bonds2

About 2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide

2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide (PubChem CID 146508004) has the molecular formula C16H12ClFN4O2 and a molecular weight of 346.75 g/mol. Its IUPAC name is 2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide.

Molecular Properties

Compound Name2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide
PubChem CID146508004
Molecular FormulaC16H12ClFN4O2
Molecular Weight346.75 g/mol
Exact Mass346.06
IUPAC Name2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide
SMILESC/N=C(\N)NC(=O)c1c(O)ccc(C#N)c1-c1cccc(F)c1Cl
InChIInChI=1S/C16H12ClFN4O2/c1-21-16(20)22-15(24)13-11(23)6-5-8(7-19)12(13)9-3-2-4-10(18)14(9)17/h2-6,23H,1H3,(H3,20,21,22,24)
InChIKeyJKUCHCVCEKJOEQ-UHFFFAOYSA-N
XLogP2.40
TPSA111.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.75
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide?
The IUPAC name of 2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide (CID 146508004) is 2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide.
What is the SMILES notation for 2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide?
The canonical SMILES for 2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide is C/N=C(\N)NC(=O)c1c(O)ccc(C#N)c1-c1cccc(F)c1Cl.
What is the InChIKey of 2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide?
The InChIKey is JKUCHCVCEKJOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O2/c1-21-16(20)22-15(24)13-11(23)6-5-8(7-19)12(13)9-3-2-4-10(18)14(9)17/h2-6,23H,1H3,(H3,20,21,22,24).
What are the key properties of 2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide?
2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide has a molecular weight of 346.75 g/mol, XLogP of 2.40, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide is sourced from PubChem (CID 146508004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).