[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 2-chlorobenzoate

C21H13Cl2N3O5 — CID 126230526

IUPAC[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 2-chlorobenzoate
SMILESO=C(N/N=C/c1cccc([N+](=O)[O-])c1OC(=O)c1ccccc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C21H13Cl2N3O5/c22-15-10-8-13(9-11-15)20(27)25-24-12-14-4-3-7-18(26(29)30)19(14)31-21(28)16-5-1-2-6-17(16)23/h1-12H,(H,25,27)/b24-12+
InChIKeyKOCNRQHZJIXKLT-WYMPLXKRSA-N
MW458.26 g/mol
LogP4.88
Rot. Bonds6

About [2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 2-chlorobenzoate

[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 2-chlorobenzoate (PubChem CID 126230526) has the molecular formula C21H13Cl2N3O5 and a molecular weight of 458.26 g/mol. Its IUPAC name is [2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 2-chlorobenzoate
PubChem CID126230526
Molecular FormulaC21H13Cl2N3O5
Molecular Weight458.26 g/mol
Exact Mass457.02
IUPAC Name[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 2-chlorobenzoate
SMILESO=C(N/N=C/c1cccc([N+](=O)[O-])c1OC(=O)c1ccccc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C21H13Cl2N3O5/c22-15-10-8-13(9-11-15)20(27)25-24-12-14-4-3-7-18(26(29)30)19(14)31-21(28)16-5-1-2-6-17(16)23/h1-12H,(H,25,27)/b24-12+
InChIKeyKOCNRQHZJIXKLT-WYMPLXKRSA-N
XLogP4.88
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.26
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
CID 126233112
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 5-chloro-2-methoxybenzoate
CID 126228361
[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] furan-2-carboxylate
CID 126226562
[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-nitrobenzoate
CID 126233402
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-bromobenzoate
CID 126230437
[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate
CID 126225784
[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
N-[(E)-(2-chlorophenyl)methylideneamino]-4-nitrobenzamide
CID 7290572
[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate
CID 126228886
[2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
CID 126228502

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 2-chlorobenzoate?
The IUPAC name of [2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 2-chlorobenzoate (CID 126230526) is [2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 2-chlorobenzoate.
What is the SMILES notation for [2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 2-chlorobenzoate?
The canonical SMILES for [2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 2-chlorobenzoate is O=C(N/N=C/c1cccc([N+](=O)[O-])c1OC(=O)c1ccccc1Cl)c1ccc(Cl)cc1.
What is the InChIKey of [2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 2-chlorobenzoate?
The InChIKey is KOCNRQHZJIXKLT-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H13Cl2N3O5/c22-15-10-8-13(9-11-15)20(27)25-24-12-14-4-3-7-18(26(29)30)19(14)31-21(28)16-5-1-2-6-17(16)23/h1-12H,(H,25,27)/b24-12+.
What are the key properties of [2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 2-chlorobenzoate?
[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 2-chlorobenzoate has a molecular weight of 458.26 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 2-chlorobenzoate is sourced from PubChem (CID 126230526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).