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

C14H18N6O3 — CID 164889605

IUPAC2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4,6-dimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one
SMILESCOc1cccc(/C=N/NC2=NC3C(N2)N(C)C(=O)N3C)c1O
InChIInChI=1S/C14H18N6O3/c1-19-11-12(20(2)14(19)22)17-13(16-11)18-15-7-8-5-4-6-9(23-3)10(8)21/h4-7,11-12,21H,1-3H3,(H2,16,17,18)/b15-7+
InChIKeyQBOUHUKXDSZNFK-VIZOYTHASA-N
MW318.34 g/mol
LogP-0.07
Rot. Bonds3

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

2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4,6-dimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one (PubChem CID 164889605) has the molecular formula C14H18N6O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is 2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4,6-dimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one.

Molecular Properties

Compound Name2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4,6-dimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one
PubChem CID164889605
Molecular FormulaC14H18N6O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC Name2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4,6-dimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one
SMILESCOc1cccc(/C=N/NC2=NC3C(N2)N(C)C(=O)N3C)c1O
InChIInChI=1S/C14H18N6O3/c1-19-11-12(20(2)14(19)22)17-13(16-11)18-15-7-8-5-4-6-9(23-3)10(8)21/h4-7,11-12,21H,1-3H3,(H2,16,17,18)/b15-7+
InChIKeyQBOUHUKXDSZNFK-VIZOYTHASA-N
XLogP-0.07
TPSA101.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-hydroxyphenyl)methylidene]hydrazinyl]-4,6-dimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one
CID 164889608
3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one
CID 171131271
2-methoxy-6-[(E)-[(1-methylpyridin-1-ium-4-yl)hydrazinylidene]methyl]phenol
CID 137279180
5-butyl-2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135447891
8-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 135717268
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136766974
2-methoxy-6-[(E)-[(3-methylquinoxalin-2-yl)hydrazinylidene]methyl]phenol
CID 135411529
2-methoxy-6-[[(1-phenyltetrazol-5-yl)hydrazinylidene]methyl]phenol
CID 136832260
[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135666337
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]cyclobutanecarboxamide
CID 923591
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-methyl-6-oxopyridine-3-carboxamide
CID 136663553
2-methoxy-6-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135458786

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4,6-dimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one?
The IUPAC name of 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) is 2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)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-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4,6-dimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one?
The canonical SMILES for 2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4,6-dimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one is COc1cccc(/C=N/NC2=NC3C(N2)N(C)C(=O)N3C)c1O.
What is the InChIKey of 2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4,6-dimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one?
The InChIKey is QBOUHUKXDSZNFK-VIZOYTHASA-N. The full InChI is InChI=1S/C14H18N6O3/c1-19-11-12(20(2)14(19)22)17-13(16-11)18-15-7-8-5-4-6-9(23-3)10(8)21/h4-7,11-12,21H,1-3H3,(H2,16,17,18)/b15-7+.
What are the key properties of 2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4,6-dimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one?
2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4,6-dimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one has a molecular weight of 318.34 g/mol, XLogP of -0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4,6-dimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one is sourced from PubChem (CID 164889605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).