N-[(E)-furan-2-ylmethylideneamino]-3-nitrobenzamide

C12H9N3O4 — CID 6870802

IUPACN-[(E)-furan-2-ylmethylideneamino]-3-nitrobenzamide
SMILESO=C(N/N=C/c1ccco1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O4/c16-12(14-13-8-11-5-2-6-19-11)9-3-1-4-10(7-9)15(17)18/h1-8H,(H,14,16)/b13-8+
InChIKeySKMJYCQEFOXGPG-MDWZMJQESA-N
MW259.22 g/mol
LogP1.95
Rot. Bonds4

About N-[(E)-furan-2-ylmethylideneamino]-3-nitrobenzamide

N-[(E)-furan-2-ylmethylideneamino]-3-nitrobenzamide (PubChem CID 6870802) has the molecular formula C12H9N3O4 and a molecular weight of 259.22 g/mol. Its IUPAC name is N-[(E)-furan-2-ylmethylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-furan-2-ylmethylideneamino]-3-nitrobenzamide
PubChem CID6870802
Molecular FormulaC12H9N3O4
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC NameN-[(E)-furan-2-ylmethylideneamino]-3-nitrobenzamide
SMILESO=C(N/N=C/c1ccco1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O4/c16-12(14-13-8-11-5-2-6-19-11)9-3-1-4-10(7-9)15(17)18/h1-8H,(H,14,16)/b13-8+
InChIKeySKMJYCQEFOXGPG-MDWZMJQESA-N
XLogP1.95
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Nifuroxazide
CID 5337997
Benzoic acid, 4-hydroxy-, [(5-nitro-2-furanyl)methylene]hydrazide
CID 13764
[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]urea
CID 6870715
2-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]furan-3-carboxamide
CID 6868899
N'-[(5-bromo-2-furyl)methylene]-3,5-bisnitrobenzohydrazide
CID 9607922
[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 5333106
2-hydroxy-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 6868808
2,5-dimethyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]furan-3-carboxamide
CID 2094278
2-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenylacetamide
CID 5334509
3-(dimethylamino)-N'-(3-furylmethylene)benzohydrazide
CID 6875111
N'-[(1E,2Z)-3-(2-Nitrophenyl)prop-2-EN-1-ylidene]furan-2-carbohydrazide
CID 6879946
N'-[(E)-(5-nitrofuran-2-yl)methylidene]-3-(4-propoxyphenyl)propanehydrazide
CID 9663344

Frequently Asked Questions

What is the IUPAC name of N-[(E)-furan-2-ylmethylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-furan-2-ylmethylideneamino]-3-nitrobenzamide (CID 6870802) is N-[(E)-furan-2-ylmethylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-furan-2-ylmethylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-furan-2-ylmethylideneamino]-3-nitrobenzamide is O=C(N/N=C/c1ccco1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-furan-2-ylmethylideneamino]-3-nitrobenzamide?
The InChIKey is SKMJYCQEFOXGPG-MDWZMJQESA-N. The full InChI is InChI=1S/C12H9N3O4/c16-12(14-13-8-11-5-2-6-19-11)9-3-1-4-10(7-9)15(17)18/h1-8H,(H,14,16)/b13-8+.
What are the key properties of N-[(E)-furan-2-ylmethylideneamino]-3-nitrobenzamide?
N-[(E)-furan-2-ylmethylideneamino]-3-nitrobenzamide has a molecular weight of 259.22 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-furan-2-ylmethylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 6870802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).