4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate

C13H13N4O6- — CID 8897093

IUPAC4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=N\NC(=O)C(=O)NC2CC2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C13H14N4O6/c1-23-10-5-7(4-9(11(10)18)17(21)22)6-14-16-13(20)12(19)15-8-2-3-8/h4-6,8,18H,2-3H2,1H3,(H,15,19)(H,16,20)/p-1/b14-6-
InChIKeyCFLIFHKHQAMVKW-NSIKDUERSA-M
MW321.27 g/mol
LogP-0.59
Rot. Bonds5

About 4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate

4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate (PubChem CID 8897093) has the molecular formula C13H13N4O6- and a molecular weight of 321.27 g/mol. Its IUPAC name is 4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
PubChem CID8897093
Molecular FormulaC13H13N4O6-
Molecular Weight321.27 g/mol
Exact Mass321.08
IUPAC Name4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=N\NC(=O)C(=O)NC2CC2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C13H14N4O6/c1-23-10-5-7(4-9(11(10)18)17(21)22)6-14-16-13(20)12(19)15-8-2-3-8/h4-6,8,18H,2-3H2,1H3,(H,15,19)(H,16,20)/p-1/b14-6-
InChIKeyCFLIFHKHQAMVKW-NSIKDUERSA-M
XLogP-0.59
TPSA145.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-cyclopropyl-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide
CID 135813870
4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
CID 7933877
4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
CID 6894052
4-[(Z)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 7129870
N-cyclopropyl-N'-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]oxamide
CID 9352723
4-[[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 7030237
4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 7338908
4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
CID 5064024
N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-propan-2-yloxamide
CID 135813833
N'-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-cyclopropyloxamide
CID 8931721
N-cyclopropyl-N'-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]oxamide
CID 9352689
4-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 7930368

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate?
The IUPAC name of 4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate (CID 8897093) is 4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate.
What is the SMILES notation for 4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate?
The canonical SMILES for 4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate is COc1cc(/C=N\NC(=O)C(=O)NC2CC2)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate?
The InChIKey is CFLIFHKHQAMVKW-NSIKDUERSA-M. The full InChI is InChI=1S/C13H14N4O6/c1-23-10-5-7(4-9(11(10)18)17(21)22)6-14-16-13(20)12(19)15-8-2-3-8/h4-6,8,18H,2-3H2,1H3,(H,15,19)(H,16,20)/p-1/b14-6-.
What are the key properties of 4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate?
4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate has a molecular weight of 321.27 g/mol, XLogP of -0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 8897093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).