[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate

C22H15ClN4O8 — CID 126233112

IUPAC[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)Oc1c(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H15ClN4O8/c1-34-19-10-7-15(23)11-17(19)22(29)35-20-14(3-2-4-18(20)27(32)33)12-24-25-21(28)13-5-8-16(9-6-13)26(30)31/h2-12H,1H3,(H,25,28)/b24-12+
InChIKeyWHLZRKGORNKQHM-WYMPLXKRSA-N
MW498.84 g/mol
LogP4.15
Rot. Bonds8

About [2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate

[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate (PubChem CID 126233112) has the molecular formula C22H15ClN4O8 and a molecular weight of 498.84 g/mol. Its IUPAC name is [2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
PubChem CID126233112
Molecular FormulaC22H15ClN4O8
Molecular Weight498.84 g/mol
Exact Mass498.06
IUPAC Name[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)Oc1c(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H15ClN4O8/c1-34-19-10-7-15(23)11-17(19)22(29)35-20-14(3-2-4-18(20)27(32)33)12-24-25-21(28)13-5-8-16(9-6-13)26(30)31/h2-12H,1H3,(H,25,28)/b24-12+
InChIKeyWHLZRKGORNKQHM-WYMPLXKRSA-N
XLogP4.15
TPSA163.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.84
LogP ≤ 54.15
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-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 5-chloro-2-methoxybenzoate
CID 126228361
[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126232118
[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-nitrobenzoate
CID 126233402
[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 2-chlorobenzoate
CID 126230526
[4-nitro-2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
CID 126231119
[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 5-chloro-2-methoxybenzoate
CID 126229604
[2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
CID 126228502
[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate
CID 126225784
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-methylbenzoate
CID 126228071
[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
CID 126228320
[4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126229252
N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506616

Frequently Asked Questions

What is the IUPAC name of [2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate?
The IUPAC name of [2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate (CID 126233112) is [2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate.
What is the SMILES notation for [2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate?
The canonical SMILES for [2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate is COc1ccc(Cl)cc1C(=O)Oc1c(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cccc1[N+](=O)[O-].
What is the InChIKey of [2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate?
The InChIKey is WHLZRKGORNKQHM-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H15ClN4O8/c1-34-19-10-7-15(23)11-17(19)22(29)35-20-14(3-2-4-18(20)27(32)33)12-24-25-21(28)13-5-8-16(9-6-13)26(30)31/h2-12H,1H3,(H,25,28)/b24-12+.
What are the key properties of [2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate?
[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate has a molecular weight of 498.84 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 126233112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).