N-(diaminomethylidene)-6-hydroxy-3-isocyano-2-(2-methylphenyl)benzamide

C16H14N4O2 — CID 159909402

IUPACN-(diaminomethylidene)-6-hydroxy-3-isocyano-2-(2-methylphenyl)benzamide
SMILES[C-]#[N+]c1ccc(O)c(C(=O)N=C(N)N)c1-c1ccccc1C
InChIInChI=1S/C16H14N4O2/c1-9-5-3-4-6-10(9)13-11(19-2)7-8-12(21)14(13)15(22)20-16(17)18/h3-8,21H,1H3,(H4,17,18,20,22)
InChIKeyNWZIUZYCRIJCFA-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.33
Rot. Bonds2

About N-(diaminomethylidene)-6-hydroxy-3-isocyano-2-(2-methylphenyl)benzamide

N-(diaminomethylidene)-6-hydroxy-3-isocyano-2-(2-methylphenyl)benzamide (PubChem CID 159909402) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is N-(diaminomethylidene)-6-hydroxy-3-isocyano-2-(2-methylphenyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-6-hydroxy-3-isocyano-2-(2-methylphenyl)benzamide
PubChem CID159909402
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC NameN-(diaminomethylidene)-6-hydroxy-3-isocyano-2-(2-methylphenyl)benzamide
SMILES[C-]#[N+]c1ccc(O)c(C(=O)N=C(N)N)c1-c1ccccc1C
InChIInChI=1S/C16H14N4O2/c1-9-5-3-4-6-10(9)13-11(19-2)7-8-12(21)14(13)15(22)20-16(17)18/h3-8,21H,1H3,(H4,17,18,20,22)
InChIKeyNWZIUZYCRIJCFA-UHFFFAOYSA-N
XLogP2.33
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.33
H-Bond Donors ≤ 53
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-(diaminomethylidene)-6-hydroxy-3-isocyano-2-(2-methylphenyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-6-hydroxy-3-isocyano-2-(2-methylphenyl)benzamide (CID 159909402) is N-(diaminomethylidene)-6-hydroxy-3-isocyano-2-(2-methylphenyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-6-hydroxy-3-isocyano-2-(2-methylphenyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-6-hydroxy-3-isocyano-2-(2-methylphenyl)benzamide is [C-]#[N+]c1ccc(O)c(C(=O)N=C(N)N)c1-c1ccccc1C.
What is the InChIKey of N-(diaminomethylidene)-6-hydroxy-3-isocyano-2-(2-methylphenyl)benzamide?
The InChIKey is NWZIUZYCRIJCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-9-5-3-4-6-10(9)13-11(19-2)7-8-12(21)14(13)15(22)20-16(17)18/h3-8,21H,1H3,(H4,17,18,20,22).
What are the key properties of N-(diaminomethylidene)-6-hydroxy-3-isocyano-2-(2-methylphenyl)benzamide?
N-(diaminomethylidene)-6-hydroxy-3-isocyano-2-(2-methylphenyl)benzamide has a molecular weight of 294.31 g/mol, XLogP of 2.33, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-6-hydroxy-3-isocyano-2-(2-methylphenyl)benzamide is sourced from PubChem (CID 159909402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).