3-cyano-N-(diaminomethylidene)-2-(3-fluorophenoxy)-6-hydroxybenzamide

C15H11FN4O3 — CID 146507998

IUPAC3-cyano-N-(diaminomethylidene)-2-(3-fluorophenoxy)-6-hydroxybenzamide
SMILESN#Cc1ccc(O)c(C(=O)N=C(N)N)c1Oc1cccc(F)c1
InChIInChI=1S/C15H11FN4O3/c16-9-2-1-3-10(6-9)23-13-8(7-17)4-5-11(21)12(13)14(22)20-15(18)19/h1-6,21H,(H4,18,19,20,22)
InChIKeyXFQAGSUSXLFECY-UHFFFAOYSA-N
MW314.28 g/mol
LogP1.61
Rot. Bonds3

About 3-cyano-N-(diaminomethylidene)-2-(3-fluorophenoxy)-6-hydroxybenzamide

3-cyano-N-(diaminomethylidene)-2-(3-fluorophenoxy)-6-hydroxybenzamide (PubChem CID 146507998) has the molecular formula C15H11FN4O3 and a molecular weight of 314.28 g/mol. Its IUPAC name is 3-cyano-N-(diaminomethylidene)-2-(3-fluorophenoxy)-6-hydroxybenzamide.

Molecular Properties

Compound Name3-cyano-N-(diaminomethylidene)-2-(3-fluorophenoxy)-6-hydroxybenzamide
PubChem CID146507998
Molecular FormulaC15H11FN4O3
Molecular Weight314.28 g/mol
Exact Mass314.08
IUPAC Name3-cyano-N-(diaminomethylidene)-2-(3-fluorophenoxy)-6-hydroxybenzamide
SMILESN#Cc1ccc(O)c(C(=O)N=C(N)N)c1Oc1cccc(F)c1
InChIInChI=1S/C15H11FN4O3/c16-9-2-1-3-10(6-9)23-13-8(7-17)4-5-11(21)12(13)14(22)20-15(18)19/h1-6,21H,(H4,18,19,20,22)
InChIKeyXFQAGSUSXLFECY-UHFFFAOYSA-N
XLogP1.61
TPSA134.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 51.61
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

3-cyano-N-(diaminomethylidene)-2-(3-fluoro-2-methoxyphenyl)-6-hydroxybenzamide
CID 146508148
3-cyano-N-(diaminomethylidene)-2-(2,3-difluorophenyl)-6-hydroxybenzamide
CID 147907702
3-cyano-N-(diaminomethylidene)-6-hydroxy-2-methylbenzamide
CID 146508171
2-(2-chloro-3-fluorophenyl)-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide
CID 146508038
2-(3-chloro-2-fluorophenyl)-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide
CID 146508033
3-(2,6-dicyanophenoxy)benzamide
CID 86818071
3-cyano-N-(diaminomethylidene)-2-(3,5-dichlorophenyl)-6-hydroxybenzamide
CID 146508042
3-cyano-N-(diaminomethylidene)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxybenzamide
CID 146507956
3-cyano-N-(diaminomethylidene)-6-hydroxy-2-(propan-2-ylamino)benzamide
CID 146508024
3-(3-fluorophenoxy)pyridazine-4-carbonitrile
CID 80510198
4-cyano-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide
CID 11515637
N-(diaminomethylidene)-2-hydroxynaphthalene-1-carboxamide;hydrate;hydrochloride
CID 22447281

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(diaminomethylidene)-2-(3-fluorophenoxy)-6-hydroxybenzamide?
The IUPAC name of 3-cyano-N-(diaminomethylidene)-2-(3-fluorophenoxy)-6-hydroxybenzamide (CID 146507998) is 3-cyano-N-(diaminomethylidene)-2-(3-fluorophenoxy)-6-hydroxybenzamide.
What is the SMILES notation for 3-cyano-N-(diaminomethylidene)-2-(3-fluorophenoxy)-6-hydroxybenzamide?
The canonical SMILES for 3-cyano-N-(diaminomethylidene)-2-(3-fluorophenoxy)-6-hydroxybenzamide is N#Cc1ccc(O)c(C(=O)N=C(N)N)c1Oc1cccc(F)c1.
What is the InChIKey of 3-cyano-N-(diaminomethylidene)-2-(3-fluorophenoxy)-6-hydroxybenzamide?
The InChIKey is XFQAGSUSXLFECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O3/c16-9-2-1-3-10(6-9)23-13-8(7-17)4-5-11(21)12(13)14(22)20-15(18)19/h1-6,21H,(H4,18,19,20,22).
What are the key properties of 3-cyano-N-(diaminomethylidene)-2-(3-fluorophenoxy)-6-hydroxybenzamide?
3-cyano-N-(diaminomethylidene)-2-(3-fluorophenoxy)-6-hydroxybenzamide has a molecular weight of 314.28 g/mol, XLogP of 1.61, 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-fluorophenoxy)-6-hydroxybenzamide is sourced from PubChem (CID 146507998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).