ethyl 4-[(2-methanehydrazonoylhydrazinyl)methylideneamino]benzoate

C11H15N5O2 — CID 57360950

IUPACethyl 4-[(2-methanehydrazonoylhydrazinyl)methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/NNC=NN)cc1
InChIInChI=1S/C11H15N5O2/c1-2-18-11(17)9-3-5-10(6-4-9)13-7-15-16-8-14-12/h3-8H,2,12H2,1H3,(H,13,15)(H,14,16)
InChIKeyCUDAGUWNEWSOHX-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.52
Rot. Bonds6

About ethyl 4-[(2-methanehydrazonoylhydrazinyl)methylideneamino]benzoate

ethyl 4-[(2-methanehydrazonoylhydrazinyl)methylideneamino]benzoate (PubChem CID 57360950) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl 4-[(2-methanehydrazonoylhydrazinyl)methylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-methanehydrazonoylhydrazinyl)methylideneamino]benzoate
PubChem CID57360950
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Nameethyl 4-[(2-methanehydrazonoylhydrazinyl)methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/NNC=NN)cc1
InChIInChI=1S/C11H15N5O2/c1-2-18-11(17)9-3-5-10(6-4-9)13-7-15-16-8-14-12/h3-8H,2,12H2,1H3,(H,13,15)(H,14,16)
InChIKeyCUDAGUWNEWSOHX-UHFFFAOYSA-N
XLogP0.52
TPSA101.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[(1S)-2-oxocyclohexyl]methylideneamino]benzoate
CID 92522882
ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate
CID 6341789
ethyl 4-[(4-ethoxyphenyl)methylideneamino]benzoate
CID 767234
ethyl 4-[(4-formamidophenyl)diazenyl]benzoate
CID 577472
ethyl 4-[(3,4-dihydroxyphenyl)methylideneamino]benzoate
CID 3416784
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino]benzoate
CID 102311285
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 4-aminobenzoate
CID 2337
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoate
CID 1286584

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-methanehydrazonoylhydrazinyl)methylideneamino]benzoate?
The IUPAC name of ethyl 4-[(2-methanehydrazonoylhydrazinyl)methylideneamino]benzoate (CID 57360950) is ethyl 4-[(2-methanehydrazonoylhydrazinyl)methylideneamino]benzoate.
What is the SMILES notation for ethyl 4-[(2-methanehydrazonoylhydrazinyl)methylideneamino]benzoate?
The canonical SMILES for ethyl 4-[(2-methanehydrazonoylhydrazinyl)methylideneamino]benzoate is CCOC(=O)c1ccc(/N=C/NNC=NN)cc1.
What is the InChIKey of ethyl 4-[(2-methanehydrazonoylhydrazinyl)methylideneamino]benzoate?
The InChIKey is CUDAGUWNEWSOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-2-18-11(17)9-3-5-10(6-4-9)13-7-15-16-8-14-12/h3-8H,2,12H2,1H3,(H,13,15)(H,14,16).
What are the key properties of ethyl 4-[(2-methanehydrazonoylhydrazinyl)methylideneamino]benzoate?
ethyl 4-[(2-methanehydrazonoylhydrazinyl)methylideneamino]benzoate has a molecular weight of 249.27 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-methanehydrazonoylhydrazinyl)methylideneamino]benzoate is sourced from PubChem (CID 57360950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).