[2-[(E)-(furan-2-carbonylhydrazinylidene)methyl]-6-nitrophenyl] 4-nitrobenzoate

C19H12N4O8 — CID 126229299

IUPAC[2-[(E)-(furan-2-carbonylhydrazinylidene)methyl]-6-nitrophenyl] 4-nitrobenzoate
SMILESO=C(Oc1c(/C=N/NC(=O)c2ccco2)cccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H12N4O8/c24-18(16-5-2-10-30-16)21-20-11-13-3-1-4-15(23(28)29)17(13)31-19(25)12-6-8-14(9-7-12)22(26)27/h1-11H,(H,21,24)/b20-11+
InChIKeyGJZHZNOZRBZJCQ-RGVLZGJSSA-N
MW424.33 g/mol
LogP3.08
Rot. Bonds7

About [2-[(E)-(furan-2-carbonylhydrazinylidene)methyl]-6-nitrophenyl] 4-nitrobenzoate

[2-[(E)-(furan-2-carbonylhydrazinylidene)methyl]-6-nitrophenyl] 4-nitrobenzoate (PubChem CID 126229299) has the molecular formula C19H12N4O8 and a molecular weight of 424.33 g/mol. Its IUPAC name is [2-[(E)-(furan-2-carbonylhydrazinylidene)methyl]-6-nitrophenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[(E)-(furan-2-carbonylhydrazinylidene)methyl]-6-nitrophenyl] 4-nitrobenzoate
PubChem CID126229299
Molecular FormulaC19H12N4O8
Molecular Weight424.33 g/mol
Exact Mass424.07
IUPAC Name[2-[(E)-(furan-2-carbonylhydrazinylidene)methyl]-6-nitrophenyl] 4-nitrobenzoate
SMILESO=C(Oc1c(/C=N/NC(=O)c2ccco2)cccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H12N4O8/c24-18(16-5-2-10-30-16)21-20-11-13-3-1-4-15(23(28)29)17(13)31-19(25)12-6-8-14(9-7-12)22(26)27/h1-11H,(H,21,24)/b20-11+
InChIKeyGJZHZNOZRBZJCQ-RGVLZGJSSA-N
XLogP3.08
TPSA167.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126232118
[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] furan-2-carboxylate
CID 126226562
[2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
CID 126226335
[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-nitrobenzoate
CID 126233402
[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] furan-2-carboxylate
CID 126233991
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-methylbenzoate
CID 126228071
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-bromobenzoate
CID 126230437
[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
CID 126233112
[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126228426
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 137173396
[2-[[(4-methylbenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 1,3-benzodioxole-5-carboxylate
CID 4016662
[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 2-chlorobenzoate
CID 126230526

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-(furan-2-carbonylhydrazinylidene)methyl]-6-nitrophenyl] 4-nitrobenzoate?
The IUPAC name of [2-[(E)-(furan-2-carbonylhydrazinylidene)methyl]-6-nitrophenyl] 4-nitrobenzoate (CID 126229299) is [2-[(E)-(furan-2-carbonylhydrazinylidene)methyl]-6-nitrophenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[(E)-(furan-2-carbonylhydrazinylidene)methyl]-6-nitrophenyl] 4-nitrobenzoate?
The canonical SMILES for [2-[(E)-(furan-2-carbonylhydrazinylidene)methyl]-6-nitrophenyl] 4-nitrobenzoate is O=C(Oc1c(/C=N/NC(=O)c2ccco2)cccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[(E)-(furan-2-carbonylhydrazinylidene)methyl]-6-nitrophenyl] 4-nitrobenzoate?
The InChIKey is GJZHZNOZRBZJCQ-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H12N4O8/c24-18(16-5-2-10-30-16)21-20-11-13-3-1-4-15(23(28)29)17(13)31-19(25)12-6-8-14(9-7-12)22(26)27/h1-11H,(H,21,24)/b20-11+.
What are the key properties of [2-[(E)-(furan-2-carbonylhydrazinylidene)methyl]-6-nitrophenyl] 4-nitrobenzoate?
[2-[(E)-(furan-2-carbonylhydrazinylidene)methyl]-6-nitrophenyl] 4-nitrobenzoate has a molecular weight of 424.33 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-(furan-2-carbonylhydrazinylidene)methyl]-6-nitrophenyl] 4-nitrobenzoate is sourced from PubChem (CID 126229299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).