3-cyano-N-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxybenzamide

C16H10F2N4O4 — CID 146507952

IUPAC3-cyano-N-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxybenzamide
SMILESN#Cc1ccc(O)c(C(=O)N=C(N)N)c1-c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C16H10F2N4O4/c17-16(18)25-10-3-1-2-8(13(10)26-16)11-7(6-19)4-5-9(23)12(11)14(24)22-15(20)21/h1-5,23H,(H4,20,21,22,24)
InChIKeyKESGCPLRDUYPBH-UHFFFAOYSA-N
MW360.28 g/mol
LogP1.67
Rot. Bonds2

About 3-cyano-N-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxybenzamide

3-cyano-N-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxybenzamide (PubChem CID 146507952) has the molecular formula C16H10F2N4O4 and a molecular weight of 360.28 g/mol. Its IUPAC name is 3-cyano-N-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxybenzamide.

Molecular Properties

Compound Name3-cyano-N-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxybenzamide
PubChem CID146507952
Molecular FormulaC16H10F2N4O4
Molecular Weight360.28 g/mol
Exact Mass360.07
IUPAC Name3-cyano-N-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxybenzamide
SMILESN#Cc1ccc(O)c(C(=O)N=C(N)N)c1-c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C16H10F2N4O4/c17-16(18)25-10-3-1-2-8(13(10)26-16)11-7(6-19)4-5-9(23)12(11)14(24)22-15(20)21/h1-5,23H,(H4,20,21,22,24)
InChIKeyKESGCPLRDUYPBH-UHFFFAOYSA-N
XLogP1.67
TPSA143.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-cyano-N-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxybenzamide?
The IUPAC name of 3-cyano-N-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxybenzamide (CID 146507952) is 3-cyano-N-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxybenzamide.
What is the SMILES notation for 3-cyano-N-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxybenzamide?
The canonical SMILES for 3-cyano-N-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxybenzamide is N#Cc1ccc(O)c(C(=O)N=C(N)N)c1-c1cccc2c1OC(F)(F)O2.
What is the InChIKey of 3-cyano-N-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxybenzamide?
The InChIKey is KESGCPLRDUYPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N4O4/c17-16(18)25-10-3-1-2-8(13(10)26-16)11-7(6-19)4-5-9(23)12(11)14(24)22-15(20)21/h1-5,23H,(H4,20,21,22,24).
What are the key properties of 3-cyano-N-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxybenzamide?
3-cyano-N-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxybenzamide has a molecular weight of 360.28 g/mol, XLogP of 1.67, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxybenzamide is sourced from PubChem (CID 146507952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).