2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4,6-dimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one

C13H16N6O2 — CID 164889608

IUPAC2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4,6-dimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one
SMILESCN1C(=O)N(C)C2NC(N/N=C/c3ccccc3O)=NC21
InChIInChI=1S/C13H16N6O2/c1-18-10-11(19(2)13(18)21)16-12(15-10)17-14-7-8-5-3-4-6-9(8)20/h3-7,10-11,20H,1-2H3,(H2,15,16,17)/b14-7+
InChIKeyBBESPMFLWMBLAG-VGOFMYFVSA-N
MW288.31 g/mol
LogP-0.08
Rot. Bonds2

About 2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4,6-dimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one

2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4,6-dimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one (PubChem CID 164889608) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4,6-dimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one.

Molecular Properties

Compound Name2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4,6-dimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one
PubChem CID164889608
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4,6-dimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one
SMILESCN1C(=O)N(C)C2NC(N/N=C/c3ccccc3O)=NC21
InChIInChI=1S/C13H16N6O2/c1-18-10-11(19(2)13(18)21)16-12(15-10)17-14-7-8-5-3-4-6-9(8)20/h3-7,10-11,20H,1-2H3,(H2,15,16,17)/b14-7+
InChIKeyBBESPMFLWMBLAG-VGOFMYFVSA-N
XLogP-0.08
TPSA92.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4,6-dimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one
CID 164889605
3-[(E)-(2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one
CID 177470253
2-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]phenol
CID 135439758
2-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]phenol
CID 3889042
2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-propan-2-yl-1H-pyrimidin-6-one
CID 136787959
2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrimidin-6-one
CID 135454395
2-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]phenol;hydrochloride
CID 136666616
2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136767846
2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 2854266
4-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 3681408
8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
CID 135630531
N-(2-fluorophenyl)-2-[(4S)-2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-5-oxo-1,4-dihydroimidazol-4-yl]acetamide
CID 136887424

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4,6-dimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one?
The IUPAC name of 2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4,6-dimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one (CID 164889608) is 2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4,6-dimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one.
What is the SMILES notation for 2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4,6-dimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one?
The canonical SMILES for 2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4,6-dimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one is CN1C(=O)N(C)C2NC(N/N=C/c3ccccc3O)=NC21.
What is the InChIKey of 2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4,6-dimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one?
The InChIKey is BBESPMFLWMBLAG-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H16N6O2/c1-18-10-11(19(2)13(18)21)16-12(15-10)17-14-7-8-5-3-4-6-9(8)20/h3-7,10-11,20H,1-2H3,(H2,15,16,17)/b14-7+.
What are the key properties of 2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4,6-dimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one?
2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4,6-dimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one has a molecular weight of 288.31 g/mol, XLogP of -0.08, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4,6-dimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one is sourced from PubChem (CID 164889608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).