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

C16H14N6O6 — CID 5037520

IUPAC2-[2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1C#N
InChIInChI=1S/C16H14N6O6/c1-9-3-11(8-28-2)13(6-17)16(19-9)20-18-7-10-4-12(21(24)25)5-14(15(10)23)22(26)27/h3-5,7,23H,8H2,1-2H3,(H,19,20)
InChIKeyVPKDURIMTKHWNP-UHFFFAOYSA-N
MW386.32 g/mol
LogP2.38
Rot. Bonds7

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

2-[2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (PubChem CID 5037520) has the molecular formula C16H14N6O6 and a molecular weight of 386.32 g/mol. Its IUPAC name is 2-[2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
PubChem CID5037520
Molecular FormulaC16H14N6O6
Molecular Weight386.32 g/mol
Exact Mass386.10
IUPAC Name2-[2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1C#N
InChIInChI=1S/C16H14N6O6/c1-9-3-11(8-28-2)13(6-17)16(19-9)20-18-7-10-4-12(21(24)25)5-14(15(10)23)22(26)27/h3-5,7,23H,8H2,1-2H3,(H,19,20)
InChIKeyVPKDURIMTKHWNP-UHFFFAOYSA-N
XLogP2.38
TPSA176.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[(2Z)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 135641089
4-(methoxymethyl)-6-methyl-2-[(2E)-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]hydrazinyl]pyridine-3-carbonitrile
CID 7256175
2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 135628631
2-[2-[(5-bromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 3116309
2-[(2Z)-2-[(5-bromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 136714309
2-[(2Z)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 6295448
2-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 4537517
2-[2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 3976826
2-[(2E)-2-(anthracen-9-ylmethylidene)hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 5335822
2,4-dinitro-6-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 136886764
2-[2-[(3-bromophenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 3894925
2-[(2E)-2-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 126089667

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (CID 5037520) is 2-[2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is COCc1cc(C)nc(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1C#N.
What is the InChIKey of 2-[2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The InChIKey is VPKDURIMTKHWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O6/c1-9-3-11(8-28-2)13(6-17)16(19-9)20-18-7-10-4-12(21(24)25)5-14(15(10)23)22(26)27/h3-5,7,23H,8H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
2-[2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile has a molecular weight of 386.32 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 5037520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).