N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-nitrobenzamide

C13H11N3O4 — CID 6871954

IUPACN-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-nitrobenzamide
SMILESCc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C13H11N3O4/c1-9-5-6-12(20-9)8-14-15-13(17)10-3-2-4-11(7-10)16(18)19/h2-8H,1H3,(H,15,17)/b14-8+
InChIKeyWTHMGDOMJYNSBG-RIYZIHGNSA-N
MW273.25 g/mol
LogP2.26
Rot. Bonds4

About N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-nitrobenzamide

N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-nitrobenzamide (PubChem CID 6871954) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-nitrobenzamide
PubChem CID6871954
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC NameN-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-nitrobenzamide
SMILESCc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C13H11N3O4/c1-9-5-6-12(20-9)8-14-15-13(17)10-3-2-4-11(7-10)16(18)19/h2-8H,1H3,(H,15,17)/b14-8+
InChIKeyWTHMGDOMJYNSBG-RIYZIHGNSA-N
XLogP2.26
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.26
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-nitrobenzamide (CID 6871954) is N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-nitrobenzamide is Cc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-nitrobenzamide?
The InChIKey is WTHMGDOMJYNSBG-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H11N3O4/c1-9-5-6-12(20-9)8-14-15-13(17)10-3-2-4-11(7-10)16(18)19/h2-8H,1H3,(H,15,17)/b14-8+.
What are the key properties of N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-nitrobenzamide?
N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-nitrobenzamide has a molecular weight of 273.25 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 6871954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).