(2E)-N'-(4-ethoxyphenyl)-N-hydroxy-2-[(E)-(5-nitrofuran-2-yl)methylidenehydrazinylidene]propanimidamide

C16H17N5O5 — CID 135599763

IUPAC(2E)-N'-(4-ethoxyphenyl)-N-hydroxy-2-[(E)-(5-nitrofuran-2-yl)methylidenehydrazinylidene]propanimidamide
SMILESCCOc1ccc(/N=C(NO)/C(C)=N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C16H17N5O5/c1-3-25-13-6-4-12(5-7-13)18-16(20-22)11(2)19-17-10-14-8-9-15(26-14)21(23)24/h4-10,22H,3H2,1-2H3,(H,18,20)/b17-10+,19-11+
InChIKeyBRQSKLCQNUJXLK-JKQIVKDKSA-N
MW359.34 g/mol
LogP3.09
Rot. Bonds7

About (2E)-N'-(4-ethoxyphenyl)-N-hydroxy-2-[(E)-(5-nitrofuran-2-yl)methylidenehydrazinylidene]propanimidamide

(2E)-N'-(4-ethoxyphenyl)-N-hydroxy-2-[(E)-(5-nitrofuran-2-yl)methylidenehydrazinylidene]propanimidamide (PubChem CID 135599763) has the molecular formula C16H17N5O5 and a molecular weight of 359.34 g/mol. Its IUPAC name is (2E)-N'-(4-ethoxyphenyl)-N-hydroxy-2-[(E)-(5-nitrofuran-2-yl)methylidenehydrazinylidene]propanimidamide.

Molecular Properties

Compound Name(2E)-N'-(4-ethoxyphenyl)-N-hydroxy-2-[(E)-(5-nitrofuran-2-yl)methylidenehydrazinylidene]propanimidamide
PubChem CID135599763
Molecular FormulaC16H17N5O5
Molecular Weight359.34 g/mol
Exact Mass359.12
IUPAC Name(2E)-N'-(4-ethoxyphenyl)-N-hydroxy-2-[(E)-(5-nitrofuran-2-yl)methylidenehydrazinylidene]propanimidamide
SMILESCCOc1ccc(/N=C(NO)/C(C)=N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C16H17N5O5/c1-3-25-13-6-4-12(5-7-13)18-16(20-22)11(2)19-17-10-14-8-9-15(26-14)21(23)24/h4-10,22H,3H2,1-2H3,(H,18,20)/b17-10+,19-11+
InChIKeyBRQSKLCQNUJXLK-JKQIVKDKSA-N
XLogP3.09
TPSA134.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-N'-(4-ethoxyphenyl)-N-hydroxy-2-[(E)-(5-nitrofuran-2-yl)methylidenehydrazinylidene]propanimidamide?
The IUPAC name of (2E)-N'-(4-ethoxyphenyl)-N-hydroxy-2-[(E)-(5-nitrofuran-2-yl)methylidenehydrazinylidene]propanimidamide (CID 135599763) is (2E)-N'-(4-ethoxyphenyl)-N-hydroxy-2-[(E)-(5-nitrofuran-2-yl)methylidenehydrazinylidene]propanimidamide.
What is the SMILES notation for (2E)-N'-(4-ethoxyphenyl)-N-hydroxy-2-[(E)-(5-nitrofuran-2-yl)methylidenehydrazinylidene]propanimidamide?
The canonical SMILES for (2E)-N'-(4-ethoxyphenyl)-N-hydroxy-2-[(E)-(5-nitrofuran-2-yl)methylidenehydrazinylidene]propanimidamide is CCOc1ccc(/N=C(NO)/C(C)=N/N=C/c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of (2E)-N'-(4-ethoxyphenyl)-N-hydroxy-2-[(E)-(5-nitrofuran-2-yl)methylidenehydrazinylidene]propanimidamide?
The InChIKey is BRQSKLCQNUJXLK-JKQIVKDKSA-N. The full InChI is InChI=1S/C16H17N5O5/c1-3-25-13-6-4-12(5-7-13)18-16(20-22)11(2)19-17-10-14-8-9-15(26-14)21(23)24/h4-10,22H,3H2,1-2H3,(H,18,20)/b17-10+,19-11+.
What are the key properties of (2E)-N'-(4-ethoxyphenyl)-N-hydroxy-2-[(E)-(5-nitrofuran-2-yl)methylidenehydrazinylidene]propanimidamide?
(2E)-N'-(4-ethoxyphenyl)-N-hydroxy-2-[(E)-(5-nitrofuran-2-yl)methylidenehydrazinylidene]propanimidamide has a molecular weight of 359.34 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N'-(4-ethoxyphenyl)-N-hydroxy-2-[(E)-(5-nitrofuran-2-yl)methylidenehydrazinylidene]propanimidamide is sourced from PubChem (CID 135599763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).