5-bromo-2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

C17H16Br2N4O3 — CID 137172003

IUPAC5-bromo-2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
SMILESCOCc1c(Br)c(C)nc(N/N=C\c2cc(Br)c(O)c(OC)c2)c1C#N
InChIInChI=1S/C17H16Br2N4O3/c1-9-15(19)12(8-25-2)11(6-20)17(22-9)23-21-7-10-4-13(18)16(24)14(5-10)26-3/h4-5,7,24H,8H2,1-3H3,(H,22,23)/b21-7-
InChIKeyDNBXTQQMATXCKY-YXSASFKJSA-N
MW484.15 g/mol
LogP4.09
Rot. Bonds6

About 5-bromo-2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

5-bromo-2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (PubChem CID 137172003) has the molecular formula C17H16Br2N4O3 and a molecular weight of 484.15 g/mol. Its IUPAC name is 5-bromo-2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
PubChem CID137172003
Molecular FormulaC17H16Br2N4O3
Molecular Weight484.15 g/mol
Exact Mass481.96
IUPAC Name5-bromo-2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
SMILESCOCc1c(Br)c(C)nc(N/N=C\c2cc(Br)c(O)c(OC)c2)c1C#N
InChIInChI=1S/C17H16Br2N4O3/c1-9-15(19)12(8-25-2)11(6-20)17(22-9)23-21-7-10-4-13(18)16(24)14(5-10)26-3/h4-5,7,24H,8H2,1-3H3,(H,22,23)/b21-7-
InChIKeyDNBXTQQMATXCKY-YXSASFKJSA-N
XLogP4.09
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.15
LogP ≤ 54.09
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

2-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 4537517
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 135957311
2-[(2E)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 46495705
5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 136822668
5-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 135585593
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
CID 136752796
2-[(2Z)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 135641089
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 124544308
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 99663360
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 126015207
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135446733
2-bromo-6-methoxy-4-[[(3-methylphenyl)hydrazinylidene]methyl]phenol
CID 5068133

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The IUPAC name of 5-bromo-2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (CID 137172003) is 5-bromo-2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 5-bromo-2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 5-bromo-2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is COCc1c(Br)c(C)nc(N/N=C\c2cc(Br)c(O)c(OC)c2)c1C#N.
What is the InChIKey of 5-bromo-2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The InChIKey is DNBXTQQMATXCKY-YXSASFKJSA-N. The full InChI is InChI=1S/C17H16Br2N4O3/c1-9-15(19)12(8-25-2)11(6-20)17(22-9)23-21-7-10-4-13(18)16(24)14(5-10)26-3/h4-5,7,24H,8H2,1-3H3,(H,22,23)/b21-7-.
What are the key properties of 5-bromo-2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
5-bromo-2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile has a molecular weight of 484.15 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 137172003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).