3-hydroxy-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide

C18H13N3O5 — CID 6911498

IUPAC3-hydroxy-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1cccc(O)c1
InChIInChI=1S/C18H13N3O5/c22-15-3-1-2-13(10-15)18(23)20-19-11-16-8-9-17(26-16)12-4-6-14(7-5-12)21(24)25/h1-11,22H,(H,20,23)/b19-11+
InChIKeyDZJXLWWVTIZAIA-YBFXNURJSA-N
MW351.32 g/mol
LogP3.32
Rot. Bonds5

About 3-hydroxy-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide

3-hydroxy-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide (PubChem CID 6911498) has the molecular formula C18H13N3O5 and a molecular weight of 351.32 g/mol. Its IUPAC name is 3-hydroxy-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-hydroxy-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
PubChem CID6911498
Molecular FormulaC18H13N3O5
Molecular Weight351.32 g/mol
Exact Mass351.09
IUPAC Name3-hydroxy-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1cccc(O)c1
InChIInChI=1S/C18H13N3O5/c22-15-3-1-2-13(10-15)18(23)20-19-11-16-8-9-17(26-16)12-4-6-14(7-5-12)21(24)25/h1-11,22H,(H,20,23)/b19-11+
InChIKeyDZJXLWWVTIZAIA-YBFXNURJSA-N
XLogP3.32
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
The IUPAC name of 3-hydroxy-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide (CID 6911498) is 3-hydroxy-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-hydroxy-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
The canonical SMILES for 3-hydroxy-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide is O=C(N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1cccc(O)c1.
What is the InChIKey of 3-hydroxy-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
The InChIKey is DZJXLWWVTIZAIA-YBFXNURJSA-N. The full InChI is InChI=1S/C18H13N3O5/c22-15-3-1-2-13(10-15)18(23)20-19-11-16-8-9-17(26-16)12-4-6-14(7-5-12)21(24)25/h1-11,22H,(H,20,23)/b19-11+.
What are the key properties of 3-hydroxy-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
3-hydroxy-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide has a molecular weight of 351.32 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide is sourced from PubChem (CID 6911498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).