4-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide

C36H27N9O15 — CID 172987811

IUPAC4-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1.O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1.O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1
InChIInChI=1S/3C12H9N3O5/c3*16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h3*1-7,16H,(H,14,17)/b3*13-7+
InChIKeyBLAKWNMSDSWCGH-ICOVAOJHSA-N
MW825.66 g/mol
LogP4.97
Rot. Bonds12

About 4-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide

4-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (PubChem CID 172987811) has the molecular formula C36H27N9O15 and a molecular weight of 825.66 g/mol. Its IUPAC name is 4-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
PubChem CID172987811
Molecular FormulaC36H27N9O15
Molecular Weight825.66 g/mol
Exact Mass825.16
IUPAC Name4-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1.O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1.O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1
InChIInChI=1S/3C12H9N3O5/c3*16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h3*1-7,16H,(H,14,17)/b3*13-7+
InChIKeyBLAKWNMSDSWCGH-ICOVAOJHSA-N
XLogP4.97
TPSA353.91 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.66
LogP ≤ 54.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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

N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 569827
2,4-dihydroxy-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 707922
4-ethoxy-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 769775
4-butoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 90675804
N-[(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2355965
3-chloro-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 721907
3-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 5404081
[(E)-(5-nitrofuran-2-yl)methylideneamino]urea;phosphoric acid
CID 139205306
4-hydroxy-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]benzamide
CID 5371180
5-bromo-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]pyridine-3-carboxamide
CID 5404739
N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide
CID 5428249
2-methoxy-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 3612541

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
The IUPAC name of 4-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (CID 172987811) is 4-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
The canonical SMILES for 4-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1.O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1.O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1.
What is the InChIKey of 4-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
The InChIKey is BLAKWNMSDSWCGH-ICOVAOJHSA-N. The full InChI is InChI=1S/3C12H9N3O5/c3*16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h3*1-7,16H,(H,14,17)/b3*13-7+.
What are the key properties of 4-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
4-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide has a molecular weight of 825.66 g/mol, XLogP of 4.97, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 172987811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).