[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] furan-2-carboxylate

C19H11Cl2N3O6 — CID 126233991

IUPAC[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] furan-2-carboxylate
SMILESO=C(Oc1c(/C=N/NC(=O)c2ccc(Cl)cc2Cl)cccc1[N+](=O)[O-])c1ccco1
InChIInChI=1S/C19H11Cl2N3O6/c20-12-6-7-13(14(21)9-12)18(25)23-22-10-11-3-1-4-15(24(27)28)17(11)30-19(26)16-5-2-8-29-16/h1-10H,(H,23,25)/b22-10+
InChIKeyWZCKETUXUSBHJX-LSHDLFTRSA-N
MW448.22 g/mol
LogP4.48
Rot. Bonds6

About [2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] furan-2-carboxylate

[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] furan-2-carboxylate (PubChem CID 126233991) has the molecular formula C19H11Cl2N3O6 and a molecular weight of 448.22 g/mol. Its IUPAC name is [2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] furan-2-carboxylate
PubChem CID126233991
Molecular FormulaC19H11Cl2N3O6
Molecular Weight448.22 g/mol
Exact Mass447.00
IUPAC Name[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] furan-2-carboxylate
SMILESO=C(Oc1c(/C=N/NC(=O)c2ccc(Cl)cc2Cl)cccc1[N+](=O)[O-])c1ccco1
InChIInChI=1S/C19H11Cl2N3O6/c20-12-6-7-13(14(21)9-12)18(25)23-22-10-11-3-1-4-15(24(27)28)17(11)30-19(26)16-5-2-8-29-16/h1-10H,(H,23,25)/b22-10+
InChIKeyWZCKETUXUSBHJX-LSHDLFTRSA-N
XLogP4.48
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.22
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-nitrobenzoate
CID 126233402
[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] 3-methoxybenzoate
CID 126225784
2,4-dichloro-N-[(2-nitrophenyl)methylideneamino]benzamide
CID 774246
[2-[(E)-(furan-2-carbonylhydrazinylidene)methyl]-6-nitrophenyl] 4-nitrobenzoate
CID 126229299
[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 2-chlorobenzoate
CID 126230526
[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126232118
[2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
CID 126226335
[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
2,4-dichloro-N-(naphthalen-1-ylmethylideneamino)benzamide
CID 5070346
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-2-hydroxy-3-nitrobenzamide
CID 126092170

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] furan-2-carboxylate?
The IUPAC name of [2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] furan-2-carboxylate (CID 126233991) is [2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] furan-2-carboxylate.
What is the SMILES notation for [2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] furan-2-carboxylate?
The canonical SMILES for [2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] furan-2-carboxylate is O=C(Oc1c(/C=N/NC(=O)c2ccc(Cl)cc2Cl)cccc1[N+](=O)[O-])c1ccco1.
What is the InChIKey of [2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] furan-2-carboxylate?
The InChIKey is WZCKETUXUSBHJX-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H11Cl2N3O6/c20-12-6-7-13(14(21)9-12)18(25)23-22-10-11-3-1-4-15(24(27)28)17(11)30-19(26)16-5-2-8-29-16/h1-10H,(H,23,25)/b22-10+.
What are the key properties of [2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] furan-2-carboxylate?
[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] furan-2-carboxylate has a molecular weight of 448.22 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] furan-2-carboxylate is sourced from PubChem (CID 126233991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).