3-cyano-N-(diaminomethylidene)-2-(3-fluoro-2-methoxyphenyl)-6-hydroxybenzamide

C16H13FN4O3 — CID 146508148

IUPAC3-cyano-N-(diaminomethylidene)-2-(3-fluoro-2-methoxyphenyl)-6-hydroxybenzamide
SMILESCOc1c(F)cccc1-c1c(C#N)ccc(O)c1C(=O)N=C(N)N
InChIInChI=1S/C16H13FN4O3/c1-24-14-9(3-2-4-10(14)17)12-8(7-18)5-6-11(22)13(12)15(23)21-16(19)20/h2-6,22H,1H3,(H4,19,20,21,23)
InChIKeyJOOWOKBEVFYZDX-UHFFFAOYSA-N
MW328.30 g/mol
LogP1.49
Rot. Bonds3

About 3-cyano-N-(diaminomethylidene)-2-(3-fluoro-2-methoxyphenyl)-6-hydroxybenzamide

3-cyano-N-(diaminomethylidene)-2-(3-fluoro-2-methoxyphenyl)-6-hydroxybenzamide (PubChem CID 146508148) has the molecular formula C16H13FN4O3 and a molecular weight of 328.30 g/mol. Its IUPAC name is 3-cyano-N-(diaminomethylidene)-2-(3-fluoro-2-methoxyphenyl)-6-hydroxybenzamide.

Molecular Properties

Compound Name3-cyano-N-(diaminomethylidene)-2-(3-fluoro-2-methoxyphenyl)-6-hydroxybenzamide
PubChem CID146508148
Molecular FormulaC16H13FN4O3
Molecular Weight328.30 g/mol
Exact Mass328.10
IUPAC Name3-cyano-N-(diaminomethylidene)-2-(3-fluoro-2-methoxyphenyl)-6-hydroxybenzamide
SMILESCOc1c(F)cccc1-c1c(C#N)ccc(O)c1C(=O)N=C(N)N
InChIInChI=1S/C16H13FN4O3/c1-24-14-9(3-2-4-10(14)17)12-8(7-18)5-6-11(22)13(12)15(23)21-16(19)20/h2-6,22H,1H3,(H4,19,20,21,23)
InChIKeyJOOWOKBEVFYZDX-UHFFFAOYSA-N
XLogP1.49
TPSA134.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 51.49
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'}

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Related Compounds

4-(2-cyano-4-fluorophenyl)-N-(diaminomethylidene)-2-methyl-2H-chromene-6-carboxamide
CID 68256889
4-(2-cyano-4-fluorophenyl)-N-(diaminomethylidene)-2H-chromene-6-carboxamide
CID 68257082
4-(2-cyano-6-fluorophenyl)-N-(diaminomethylidene)-2-methyl-2H-chromene-6-carboxamide
CID 68257093
4-(2-cyano-3-fluorophenyl)-N-(diaminomethylidene)-2-methyl-2H-chromene-6-carboxamide
CID 68257153
4-(2-cyano-5-fluorophenyl)-N-(diaminomethylidene)-2-methyl-2H-chromene-6-carboxamide
CID 68257156
8-(4-cyano-2-methoxyphenyl)-N-(diaminomethylidene)-7-fluoro-5,6-dihydronaphthalene-2-carboxamide
CID 68257180
3-cyano-N-(diaminomethylidene)-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxybenzamide
CID 146507947
3-cyano-N-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxybenzamide
CID 146507952
3-cyano-N-(diaminomethylidene)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxybenzamide
CID 146507956
3-cyano-N-(4,5-dihydro-1H-imidazol-2-yl)-2-(2-fluoro-3-methoxyphenyl)-6-hydroxybenzamide
CID 146507963
N-(N-acetylcarbamimidoyl)-3-cyano-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide
CID 146507970
3-cyano-2-(3-cyano-2-fluorophenyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide
CID 146507974

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(diaminomethylidene)-2-(3-fluoro-2-methoxyphenyl)-6-hydroxybenzamide?
The IUPAC name of 3-cyano-N-(diaminomethylidene)-2-(3-fluoro-2-methoxyphenyl)-6-hydroxybenzamide (CID 146508148) is 3-cyano-N-(diaminomethylidene)-2-(3-fluoro-2-methoxyphenyl)-6-hydroxybenzamide.
What is the SMILES notation for 3-cyano-N-(diaminomethylidene)-2-(3-fluoro-2-methoxyphenyl)-6-hydroxybenzamide?
The canonical SMILES for 3-cyano-N-(diaminomethylidene)-2-(3-fluoro-2-methoxyphenyl)-6-hydroxybenzamide is COc1c(F)cccc1-c1c(C#N)ccc(O)c1C(=O)N=C(N)N.
What is the InChIKey of 3-cyano-N-(diaminomethylidene)-2-(3-fluoro-2-methoxyphenyl)-6-hydroxybenzamide?
The InChIKey is JOOWOKBEVFYZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O3/c1-24-14-9(3-2-4-10(14)17)12-8(7-18)5-6-11(22)13(12)15(23)21-16(19)20/h2-6,22H,1H3,(H4,19,20,21,23).
What are the key properties of 3-cyano-N-(diaminomethylidene)-2-(3-fluoro-2-methoxyphenyl)-6-hydroxybenzamide?
3-cyano-N-(diaminomethylidene)-2-(3-fluoro-2-methoxyphenyl)-6-hydroxybenzamide has a molecular weight of 328.30 g/mol, XLogP of 1.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(diaminomethylidene)-2-(3-fluoro-2-methoxyphenyl)-6-hydroxybenzamide is sourced from PubChem (CID 146508148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).