5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-methyl-1,3-oxazole-4-carbonitrile

C13H11BrN4O3 — CID 136822668

IUPAC5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-methyl-1,3-oxazole-4-carbonitrile
SMILESCOc1cc(/C=N\Nc2oc(C)nc2C#N)cc(Br)c1O
InChIInChI=1S/C13H11BrN4O3/c1-7-17-10(5-15)13(21-7)18-16-6-8-3-9(14)12(19)11(4-8)20-2/h3-4,6,18-19H,1-2H3/b16-6-
InChIKeyOCHBVXGPJCBFMY-SOFYXZRVSA-N
MW351.16 g/mol
LogP2.78
Rot. Bonds4

About 5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-methyl-1,3-oxazole-4-carbonitrile

5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-methyl-1,3-oxazole-4-carbonitrile (PubChem CID 136822668) has the molecular formula C13H11BrN4O3 and a molecular weight of 351.16 g/mol. Its IUPAC name is 5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-methyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-methyl-1,3-oxazole-4-carbonitrile
PubChem CID136822668
Molecular FormulaC13H11BrN4O3
Molecular Weight351.16 g/mol
Exact Mass350.00
IUPAC Name5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-methyl-1,3-oxazole-4-carbonitrile
SMILESCOc1cc(/C=N\Nc2oc(C)nc2C#N)cc(Br)c1O
InChIInChI=1S/C13H11BrN4O3/c1-7-17-10(5-15)13(21-7)18-16-6-8-3-9(14)12(19)11(4-8)20-2/h3-4,6,18-19H,1-2H3/b16-6-
InChIKeyOCHBVXGPJCBFMY-SOFYXZRVSA-N
XLogP2.78
TPSA103.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.16
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

5-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 135585593
2-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 4537517
5-bromo-2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 137172003
5-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
CID 6130106
2-bromo-6-methoxy-4-[[(3-methylphenyl)hydrazinylidene]methyl]phenol
CID 5068133
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-methylthiourea
CID 2789867
5-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile
CID 4700449
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135683422
5-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 45031273
5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-prop-1-en-2-yl-1,3-oxazole-4-carbonitrile
CID 45142572
2-bromo-6-methoxy-4-[(Z)-[(1-methylbenzimidazol-2-yl)hydrazinylidene]methyl]phenol
CID 137031249
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
CID 136752796

Frequently Asked Questions

What is the IUPAC name of 5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-methyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-methyl-1,3-oxazole-4-carbonitrile (CID 136822668) is 5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-methyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-methyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-methyl-1,3-oxazole-4-carbonitrile is COc1cc(/C=N\Nc2oc(C)nc2C#N)cc(Br)c1O.
What is the InChIKey of 5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-methyl-1,3-oxazole-4-carbonitrile?
The InChIKey is OCHBVXGPJCBFMY-SOFYXZRVSA-N. The full InChI is InChI=1S/C13H11BrN4O3/c1-7-17-10(5-15)13(21-7)18-16-6-8-3-9(14)12(19)11(4-8)20-2/h3-4,6,18-19H,1-2H3/b16-6-.
What are the key properties of 5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-methyl-1,3-oxazole-4-carbonitrile?
5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-methyl-1,3-oxazole-4-carbonitrile has a molecular weight of 351.16 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-methyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 136822668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).