[4-[(E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate

C19H17N7O6 — CID 131666004

IUPAC[4-[(E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate
SMILESCOc1cc(/C=N/N=C(N)c2nonc2N)ccc1OC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C19H17N7O6/c1-10-12(4-3-5-13(10)26(28)29)19(27)31-14-7-6-11(8-15(14)30-2)9-22-23-17(20)16-18(21)25-32-24-16/h3-9H,1-2H3,(H2,20,23)(H2,21,25)/b22-9+
InChIKeyDBQFYJQFDQDWEU-LSFURLLWSA-N
MW439.39 g/mol
LogP1.84
Rot. Bonds7

About [4-[(E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate

[4-[(E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate (PubChem CID 131666004) has the molecular formula C19H17N7O6 and a molecular weight of 439.39 g/mol. Its IUPAC name is [4-[(E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[4-[(E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate
PubChem CID131666004
Molecular FormulaC19H17N7O6
Molecular Weight439.39 g/mol
Exact Mass439.12
IUPAC Name[4-[(E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate
SMILESCOc1cc(/C=N/N=C(N)c2nonc2N)ccc1OC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C19H17N7O6/c1-10-12(4-3-5-13(10)26(28)29)19(27)31-14-7-6-11(8-15(14)30-2)9-22-23-17(20)16-18(21)25-32-24-16/h3-9H,1-2H3,(H2,20,23)(H2,21,25)/b22-9+
InChIKeyDBQFYJQFDQDWEU-LSFURLLWSA-N
XLogP1.84
TPSA194.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.39
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate
CID 3740998
[4-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate
CID 6027427
[4-[(Z)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 6851471
2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride
CID 118705656
4-amino-N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 136859038
N-[(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 840681
4-amino-N'-[(E)-[3-ethoxy-4-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 135698982
4-amino-N'-[[3-ethoxy-4-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 3623203
4-amino-N'-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 3379903
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
CID 36827910
4-amino-N'-[(3,4-dihydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 135601214
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-nitrobenzoate
CID 19175619

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [4-[(E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate (CID 131666004) is [4-[(E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [4-[(E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [4-[(E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate is COc1cc(/C=N/N=C(N)c2nonc2N)ccc1OC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of [4-[(E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate?
The InChIKey is DBQFYJQFDQDWEU-LSFURLLWSA-N. The full InChI is InChI=1S/C19H17N7O6/c1-10-12(4-3-5-13(10)26(28)29)19(27)31-14-7-6-11(8-15(14)30-2)9-22-23-17(20)16-18(21)25-32-24-16/h3-9H,1-2H3,(H2,20,23)(H2,21,25)/b22-9+.
What are the key properties of [4-[(E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate?
[4-[(E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate has a molecular weight of 439.39 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 131666004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).