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

C16H14KN3O5 — CID 19159209

IUPACpotassium (4E)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)[O-])oc2c1/C(=N/Nc1ccc([N+](=O)[O-])cc1)CCC2.[K+]
InChIInChI=1S/C16H15N3O5.K/c1-9-14-12(3-2-4-13(14)24-15(9)16(20)21)18-17-10-5-7-11(8-6-10)19(22)23;/h5-8,17H,2-4H2,1H3,(H,20,21);/q;+1/p-1/b18-12+;
InChIKeyHNMQVNYLRQJQQZ-XMMWENQYSA-M
MW367.40 g/mol
LogP-0.98
Rot. Bonds4

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

potassium (4E)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 19159209) has the molecular formula C16H14KN3O5 and a molecular weight of 367.40 g/mol. Its IUPAC name is potassium (4E)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namepotassium (4E)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID19159209
Molecular FormulaC16H14KN3O5
Molecular Weight367.40 g/mol
Exact Mass367.06
IUPAC Namepotassium (4E)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)[O-])oc2c1/C(=N/Nc1ccc([N+](=O)[O-])cc1)CCC2.[K+]
InChIInChI=1S/C16H15N3O5.K/c1-9-14-12(3-2-4-13(14)24-15(9)16(20)21)18-17-10-5-7-11(8-6-10)19(22)23;/h5-8,17H,2-4H2,1H3,(H,20,21);/q;+1/p-1/b18-12+;
InChIKeyHNMQVNYLRQJQQZ-XMMWENQYSA-M
XLogP-0.98
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 5-0.98
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
ethyl 3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 5112603
propan-2-yl (4E)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19159240
(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)-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)-3-methyl-N'-(4-nitrobenzoyl)-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide
CID 19161881
(4E)-N'-(4-methoxybenzoyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide
CID 19159202
(4E)-N-(4-butoxyphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159153
(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 potassium (4E)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of potassium (4E)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 19159209) is potassium (4E)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for potassium (4E)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for potassium (4E)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate is Cc1c(C(=O)[O-])oc2c1/C(=N/Nc1ccc([N+](=O)[O-])cc1)CCC2.[K+].
What is the InChIKey of potassium (4E)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is HNMQVNYLRQJQQZ-XMMWENQYSA-M. The full InChI is InChI=1S/C16H15N3O5.K/c1-9-14-12(3-2-4-13(14)24-15(9)16(20)21)18-17-10-5-7-11(8-6-10)19(22)23;/h5-8,17H,2-4H2,1H3,(H,20,21);/q;+1/p-1/b18-12+;.
What are the key properties of potassium (4E)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
potassium (4E)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 367.40 g/mol, XLogP of -0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (4E)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19159209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).