N-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxy-3-isocyanobenzamide

C16H10F2N4O4 — CID 159461516

IUPACN-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxy-3-isocyanobenzamide
SMILES[C-]#[N+]c1ccc(O)c(C(=O)N=C(N)N)c1-c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C16H10F2N4O4/c1-21-8-5-6-9(23)12(14(24)22-15(19)20)11(8)7-3-2-4-10-13(7)26-16(17,18)25-10/h2-6,23H,(H4,19,20,22,24)
InChIKeyLUQNKIFTDXXQIS-UHFFFAOYSA-N
MW360.28 g/mol
LogP2.35
Rot. Bonds2

About N-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxy-3-isocyanobenzamide

N-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxy-3-isocyanobenzamide (PubChem CID 159461516) has the molecular formula C16H10F2N4O4 and a molecular weight of 360.28 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxy-3-isocyanobenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxy-3-isocyanobenzamide
PubChem CID159461516
Molecular FormulaC16H10F2N4O4
Molecular Weight360.28 g/mol
Exact Mass360.07
IUPAC NameN-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxy-3-isocyanobenzamide
SMILES[C-]#[N+]c1ccc(O)c(C(=O)N=C(N)N)c1-c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C16H10F2N4O4/c1-21-8-5-6-9(23)12(14(24)22-15(19)20)11(8)7-3-2-4-10-13(7)26-16(17,18)25-10/h2-6,23H,(H4,19,20,22,24)
InChIKeyLUQNKIFTDXXQIS-UHFFFAOYSA-N
XLogP2.35
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 N-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxy-3-isocyanobenzamide?
The IUPAC name of N-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxy-3-isocyanobenzamide (CID 159461516) is N-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxy-3-isocyanobenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxy-3-isocyanobenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxy-3-isocyanobenzamide is [C-]#[N+]c1ccc(O)c(C(=O)N=C(N)N)c1-c1cccc2c1OC(F)(F)O2.
What is the InChIKey of N-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxy-3-isocyanobenzamide?
The InChIKey is LUQNKIFTDXXQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N4O4/c1-21-8-5-6-9(23)12(14(24)22-15(19)20)11(8)7-3-2-4-10-13(7)26-16(17,18)25-10/h2-6,23H,(H4,19,20,22,24).
What are the key properties of N-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxy-3-isocyanobenzamide?
N-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxy-3-isocyanobenzamide has a molecular weight of 360.28 g/mol, XLogP of 2.35, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxy-3-isocyanobenzamide is sourced from PubChem (CID 159461516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).