N-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-methylbenzamide

C11H11N3O2 — CID 163975521

IUPACN-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-methylbenzamide
SMILES[C-]#[N+]c1ccc(O)c(C(=O)/N=C(\C)N)c1C
InChIInChI=1S/C11H11N3O2/c1-6-8(13-3)4-5-9(15)10(6)11(16)14-7(2)12/h4-5,15H,1-2H3,(H2,12,14,16)
InChIKeyHWWYIGQFIJUAIT-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.77
Rot. Bonds1

About N-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-methylbenzamide

N-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-methylbenzamide (PubChem CID 163975521) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is N-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-methylbenzamide.

Molecular Properties

Compound NameN-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-methylbenzamide
PubChem CID163975521
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC NameN-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-methylbenzamide
SMILES[C-]#[N+]c1ccc(O)c(C(=O)/N=C(\C)N)c1C
InChIInChI=1S/C11H11N3O2/c1-6-8(13-3)4-5-9(15)10(6)11(16)14-7(2)12/h4-5,15H,1-2H3,(H2,12,14,16)
InChIKeyHWWYIGQFIJUAIT-UHFFFAOYSA-N
XLogP1.77
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-methylbenzamide?
The IUPAC name of N-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-methylbenzamide (CID 163975521) is N-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-methylbenzamide.
What is the SMILES notation for N-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-methylbenzamide?
The canonical SMILES for N-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-methylbenzamide is [C-]#[N+]c1ccc(O)c(C(=O)/N=C(\C)N)c1C.
What is the InChIKey of N-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-methylbenzamide?
The InChIKey is HWWYIGQFIJUAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-6-8(13-3)4-5-9(15)10(6)11(16)14-7(2)12/h4-5,15H,1-2H3,(H2,12,14,16).
What are the key properties of N-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-methylbenzamide?
N-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-methylbenzamide has a molecular weight of 217.23 g/mol, XLogP of 1.77, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-methylbenzamide is sourced from PubChem (CID 163975521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).