4-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide

C17H12ClFN4O — CID 67961379

IUPAC4-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide
SMILESNC(N)=NC(=O)c1ccc2nccc(-c3c(F)cccc3Cl)c2c1
InChIInChI=1S/C17H12ClFN4O/c18-12-2-1-3-13(19)15(12)10-6-7-22-14-5-4-9(8-11(10)14)16(24)23-17(20)21/h1-8H,(H4,20,21,23,24)
InChIKeySMXZVGZQRRHIHL-UHFFFAOYSA-N
MW342.76 g/mol
LogP3.11
Rot. Bonds2

About 4-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide

4-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide (PubChem CID 67961379) has the molecular formula C17H12ClFN4O and a molecular weight of 342.76 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide
PubChem CID67961379
Molecular FormulaC17H12ClFN4O
Molecular Weight342.76 g/mol
Exact Mass342.07
IUPAC Name4-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide
SMILESNC(N)=NC(=O)c1ccc2nccc(-c3c(F)cccc3Cl)c2c1
InChIInChI=1S/C17H12ClFN4O/c18-12-2-1-3-13(19)15(12)10-6-7-22-14-5-4-9(8-11(10)14)16(24)23-17(20)21/h1-8H,(H4,20,21,23,24)
InChIKeySMXZVGZQRRHIHL-UHFFFAOYSA-N
XLogP3.11
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide (CID 67961379) is 4-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide.
What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide is NC(N)=NC(=O)c1ccc2nccc(-c3c(F)cccc3Cl)c2c1.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide?
The InChIKey is SMXZVGZQRRHIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4O/c18-12-2-1-3-13(19)15(12)10-6-7-22-14-5-4-9(8-11(10)14)16(24)23-17(20)21/h1-8H,(H4,20,21,23,24).
What are the key properties of 4-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide?
4-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide has a molecular weight of 342.76 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide is sourced from PubChem (CID 67961379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).