ethyl 3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate

C18H19N3O5 — CID 5112603

IUPACethyl 3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2c(c1C)C(=NNc1ccc([N+](=O)[O-])cc1)CCC2
InChIInChI=1S/C18H19N3O5/c1-3-25-18(22)17-11(2)16-14(5-4-6-15(16)26-17)20-19-12-7-9-13(10-8-12)21(23)24/h7-10,19H,3-6H2,1-2H3
InChIKeyRXMNXFORZCWSCL-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.83
Rot. Bonds5

About ethyl 3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate

ethyl 3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 5112603) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is ethyl 3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID5112603
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Nameethyl 3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2c(c1C)C(=NNc1ccc([N+](=O)[O-])cc1)CCC2
InChIInChI=1S/C18H19N3O5/c1-3-25-18(22)17-11(2)16-14(5-4-6-15(16)26-17)20-19-12-7-9-13(10-8-12)21(23)24/h7-10,19H,3-6H2,1-2H3
InChIKeyRXMNXFORZCWSCL-UHFFFAOYSA-N
XLogP3.83
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.83
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'}

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Related Compounds

3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 4861025
propan-2-yl (4E)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19159240
potassium (4E)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19159209
(4E)-N-(4-butoxyphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159153
(4E)-3-methyl-N-[(4-methylphenyl)methyl]-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159092
(4E)-N-benzyl-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159140
(4E)-N-cyclohexyl-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159138
(4E)-N-(3,4-dimethylphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159129
(4E)-N'-(4-methoxybenzoyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide
CID 19159202
(4E)-3-methyl-N'-(4-nitrobenzoyl)-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide
CID 19161881
(4E)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159243
(4E)-N-(2,5-dimethoxyphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159101

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 5112603) is ethyl 3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2c(c1C)C(=NNc1ccc([N+](=O)[O-])cc1)CCC2.
What is the InChIKey of ethyl 3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is RXMNXFORZCWSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-3-25-18(22)17-11(2)16-14(5-4-6-15(16)26-17)20-19-12-7-9-13(10-8-12)21(23)24/h7-10,19H,3-6H2,1-2H3.
What are the key properties of ethyl 3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
ethyl 3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 5112603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).