2,5-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]furan-3-carboxamide

C12H11N3O5 — CID 6901909

IUPAC2,5-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]furan-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c(C)o1
InChIInChI=1S/C12H11N3O5/c1-7-5-10(8(2)19-7)12(16)14-13-6-9-3-4-11(20-9)15(17)18/h3-6H,1-2H3,(H,14,16)/b13-6+
InChIKeyVRJSVVSQXLQESD-AWNIVKPZSA-N
MW277.24 g/mol
LogP2.16
Rot. Bonds4

About 2,5-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]furan-3-carboxamide

2,5-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]furan-3-carboxamide (PubChem CID 6901909) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is 2,5-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]furan-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]furan-3-carboxamide
PubChem CID6901909
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Name2,5-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]furan-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c(C)o1
InChIInChI=1S/C12H11N3O5/c1-7-5-10(8(2)19-7)12(16)14-13-6-9-3-4-11(20-9)15(17)18/h3-6H,1-2H3,(H,14,16)/b13-6+
InChIKeyVRJSVVSQXLQESD-AWNIVKPZSA-N
XLogP2.16
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.16
H-Bond Donors ≤ 51
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 2,5-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]furan-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]furan-3-carboxamide (CID 6901909) is 2,5-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]furan-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]furan-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]furan-3-carboxamide is Cc1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c(C)o1.
What is the InChIKey of 2,5-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]furan-3-carboxamide?
The InChIKey is VRJSVVSQXLQESD-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-7-5-10(8(2)19-7)12(16)14-13-6-9-3-4-11(20-9)15(17)18/h3-6H,1-2H3,(H,14,16)/b13-6+.
What are the key properties of 2,5-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]furan-3-carboxamide?
2,5-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]furan-3-carboxamide has a molecular weight of 277.24 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]furan-3-carboxamide is sourced from PubChem (CID 6901909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).