4-[(Z)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate

C16H13IN3O6- — CID 7129870

IUPAC4-[(Z)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(C(=O)N/N=C\c2cc(OC)c([O-])c([N+](=O)[O-])c2)ccc1I
InChIInChI=1S/C16H14IN3O6/c1-25-13-7-10(3-4-11(13)17)16(22)19-18-8-9-5-12(20(23)24)15(21)14(6-9)26-2/h3-8,21H,1-2H3,(H,19,22)/p-1/b18-8-
InChIKeyWDFSAJUDIGODLG-LSCVHKIXSA-M
MW470.20 g/mol
LogP2.05
Rot. Bonds6

About 4-[(Z)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate

4-[(Z)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate (PubChem CID 7129870) has the molecular formula C16H13IN3O6- and a molecular weight of 470.20 g/mol. Its IUPAC name is 4-[(Z)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[(Z)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
PubChem CID7129870
Molecular FormulaC16H13IN3O6-
Molecular Weight470.20 g/mol
Exact Mass469.99
IUPAC Name4-[(Z)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(C(=O)N/N=C\c2cc(OC)c([O-])c([N+](=O)[O-])c2)ccc1I
InChIInChI=1S/C16H14IN3O6/c1-25-13-7-10(3-4-11(13)17)16(22)19-18-8-9-5-12(20(23)24)15(21)14(6-9)26-2/h3-8,21H,1-2H3,(H,19,22)/p-1/b18-8-
InChIKeyWDFSAJUDIGODLG-LSCVHKIXSA-M
XLogP2.05
TPSA126.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.20
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-4-iodo-3-methoxybenzamide
CID 137062726
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-iodo-3-methoxybenzamide
CID 5172323
4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
CID 5064024
4-[(Z)-[[6-(hydroxymethyl)pyridine-3-carbonyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 6938592
N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 110509146
4-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135852510
3,4-dimethoxy-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]benzamide
CID 9232133
4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
CID 6894052
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-propoxybenzamide
CID 137268508
3-iodo-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 41290513
3-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135673815
4-[[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 7030237

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate?
The IUPAC name of 4-[(Z)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate (CID 7129870) is 4-[(Z)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate.
What is the SMILES notation for 4-[(Z)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate?
The canonical SMILES for 4-[(Z)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate is COc1cc(C(=O)N/N=C\c2cc(OC)c([O-])c([N+](=O)[O-])c2)ccc1I.
What is the InChIKey of 4-[(Z)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate?
The InChIKey is WDFSAJUDIGODLG-LSCVHKIXSA-M. The full InChI is InChI=1S/C16H14IN3O6/c1-25-13-7-10(3-4-11(13)17)16(22)19-18-8-9-5-12(20(23)24)15(21)14(6-9)26-2/h3-8,21H,1-2H3,(H,19,22)/p-1/b18-8-.
What are the key properties of 4-[(Z)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate?
4-[(Z)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate has a molecular weight of 470.20 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 7129870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).