(2E,3E)-3-(diaminomethylidenehydrazinylidene)-2-hydroxyimino-N-(2-methylphenyl)butanamide

C12H16N6O2 — CID 135922317

IUPAC(2E,3E)-3-(diaminomethylidenehydrazinylidene)-2-hydroxyimino-N-(2-methylphenyl)butanamide
SMILESCC(=N\N=C(N)N)/C(=N\O)C(=O)Nc1ccccc1C
InChIInChI=1S/C12H16N6O2/c1-7-5-3-4-6-9(7)15-11(19)10(18-20)8(2)16-17-12(13)14/h3-6,20H,1-2H3,(H,15,19)(H4,13,14,17)/b16-8+,18-10+
InChIKeyWITOOYSPFRHWOY-DKHJZJQXSA-N
MW276.30 g/mol
LogP0.41
Rot. Bonds4

About (2E,3E)-3-(diaminomethylidenehydrazinylidene)-2-hydroxyimino-N-(2-methylphenyl)butanamide

(2E,3E)-3-(diaminomethylidenehydrazinylidene)-2-hydroxyimino-N-(2-methylphenyl)butanamide (PubChem CID 135922317) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is (2E,3E)-3-(diaminomethylidenehydrazinylidene)-2-hydroxyimino-N-(2-methylphenyl)butanamide.

Molecular Properties

Compound Name(2E,3E)-3-(diaminomethylidenehydrazinylidene)-2-hydroxyimino-N-(2-methylphenyl)butanamide
PubChem CID135922317
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Name(2E,3E)-3-(diaminomethylidenehydrazinylidene)-2-hydroxyimino-N-(2-methylphenyl)butanamide
SMILESCC(=N\N=C(N)N)/C(=N\O)C(=O)Nc1ccccc1C
InChIInChI=1S/C12H16N6O2/c1-7-5-3-4-6-9(7)15-11(19)10(18-20)8(2)16-17-12(13)14/h3-6,20H,1-2H3,(H,15,19)(H4,13,14,17)/b16-8+,18-10+
InChIKeyWITOOYSPFRHWOY-DKHJZJQXSA-N
XLogP0.41
TPSA138.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z,3E)-2-hydroxyimino-N-(2-methylphenyl)-3-[(2-methylphenyl)hydrazinylidene]butanamide
CID 135637878
(2E,3E)-2-hydroxyimino-N-(2-methylphenyl)-3-[(4-methylphenyl)hydrazinylidene]butanamide
CID 136658152
(3Z)-3-(diaminomethylidenehydrazinylidene)-2-[(4-methyl-2-nitrophenyl)hydrazinylidene]-N-(2-methylphenyl)butanamide
CID 125115588
N-(2-methylphenyl)-2-oxopropanamide
CID 82125210
(2-methylphenyl)urea;phosphane
CID 175888509
3-methyl-N-(2-methylphenyl)-2-sulfanylbut-2-enamide
CID 170032570
acetic acid;1,2-bis(2-methylphenyl)guanidine
CID 160854655
ethyl (2E)-2-hydroxyimino-3-(2-methoxyanilino)-3-oxopropanoate
CID 6416707
(2Z)-2-hydroxyimino-N-(2-methylphenyl)acetamide
CID 6399046
2-hydroxyimino-N-(2-methylphenyl)acetamide
CID 6399302
(2Z,3E)-2-hydroxyimino-3-oxidoimino-N-phenylbutanamide
CID 135764917
N-(2-methylphenyl)-3-oxobutanamide
CID 7154

Frequently Asked Questions

What is the IUPAC name of (2E,3E)-3-(diaminomethylidenehydrazinylidene)-2-hydroxyimino-N-(2-methylphenyl)butanamide?
The IUPAC name of (2E,3E)-3-(diaminomethylidenehydrazinylidene)-2-hydroxyimino-N-(2-methylphenyl)butanamide (CID 135922317) is (2E,3E)-3-(diaminomethylidenehydrazinylidene)-2-hydroxyimino-N-(2-methylphenyl)butanamide.
What is the SMILES notation for (2E,3E)-3-(diaminomethylidenehydrazinylidene)-2-hydroxyimino-N-(2-methylphenyl)butanamide?
The canonical SMILES for (2E,3E)-3-(diaminomethylidenehydrazinylidene)-2-hydroxyimino-N-(2-methylphenyl)butanamide is CC(=N\N=C(N)N)/C(=N\O)C(=O)Nc1ccccc1C.
What is the InChIKey of (2E,3E)-3-(diaminomethylidenehydrazinylidene)-2-hydroxyimino-N-(2-methylphenyl)butanamide?
The InChIKey is WITOOYSPFRHWOY-DKHJZJQXSA-N. The full InChI is InChI=1S/C12H16N6O2/c1-7-5-3-4-6-9(7)15-11(19)10(18-20)8(2)16-17-12(13)14/h3-6,20H,1-2H3,(H,15,19)(H4,13,14,17)/b16-8+,18-10+.
What are the key properties of (2E,3E)-3-(diaminomethylidenehydrazinylidene)-2-hydroxyimino-N-(2-methylphenyl)butanamide?
(2E,3E)-3-(diaminomethylidenehydrazinylidene)-2-hydroxyimino-N-(2-methylphenyl)butanamide has a molecular weight of 276.30 g/mol, XLogP of 0.41, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-3-(diaminomethylidenehydrazinylidene)-2-hydroxyimino-N-(2-methylphenyl)butanamide is sourced from PubChem (CID 135922317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).