2-[2-[(5-bromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

C16H15BrN4O3 — CID 3116309

IUPAC2-[2-[(5-bromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(NN=Cc2cc(Br)c(O)cc2O)c1C#N
InChIInChI=1S/C16H15BrN4O3/c1-9-3-11(8-24-2)12(6-18)16(20-9)21-19-7-10-4-13(17)15(23)5-14(10)22/h3-5,7,22-23H,8H2,1-2H3,(H,20,21)
InChIKeyOFQGUOXYQREMLJ-UHFFFAOYSA-N
MW391.23 g/mol
LogP3.03
Rot. Bonds5

About 2-[2-[(5-bromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

2-[2-[(5-bromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (PubChem CID 3116309) has the molecular formula C16H15BrN4O3 and a molecular weight of 391.23 g/mol. Its IUPAC name is 2-[2-[(5-bromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-[(5-bromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
PubChem CID3116309
Molecular FormulaC16H15BrN4O3
Molecular Weight391.23 g/mol
Exact Mass390.03
IUPAC Name2-[2-[(5-bromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(NN=Cc2cc(Br)c(O)cc2O)c1C#N
InChIInChI=1S/C16H15BrN4O3/c1-9-3-11(8-24-2)12(6-18)16(20-9)21-19-7-10-4-13(17)15(23)5-14(10)22/h3-5,7,22-23H,8H2,1-2H3,(H,20,21)
InChIKeyOFQGUOXYQREMLJ-UHFFFAOYSA-N
XLogP3.03
TPSA110.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

2-[(2Z)-2-[(5-bromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 136714309
2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 135628631
2-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 4537517
2-[(2E)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 46495705
2-[2-[(3-bromophenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 3894925
2-[2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 5037520
2-[2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 3976826
2-[(2Z)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 6151006
2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 4657232
2-[(2E)-2-(anthracen-9-ylmethylidene)hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 5335822
4-(methoxymethyl)-6-methyl-2-[2-(pyridin-3-ylmethylidene)hydrazinyl]pyridine-3-carbonitrile
CID 5188586
2-[2-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 77115418

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-bromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-[(5-bromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (CID 3116309) is 2-[2-[(5-bromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-[(5-bromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-[(5-bromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is COCc1cc(C)nc(NN=Cc2cc(Br)c(O)cc2O)c1C#N.
What is the InChIKey of 2-[2-[(5-bromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The InChIKey is OFQGUOXYQREMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O3/c1-9-3-11(8-24-2)12(6-18)16(20-9)21-19-7-10-4-13(17)15(23)5-14(10)22/h3-5,7,22-23H,8H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-[(5-bromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
2-[2-[(5-bromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile has a molecular weight of 391.23 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-bromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 3116309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).