N-[2-(furan-3-yl)ethyl]-4-nitrobenzamide

C13H12N2O4 — CID 90558290

IUPACN-[2-(furan-3-yl)ethyl]-4-nitrobenzamide
SMILESO=C(NCCc1ccoc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O4/c16-13(14-7-5-10-6-8-19-9-10)11-1-3-12(4-2-11)15(17)18/h1-4,6,8-9H,5,7H2,(H,14,16)
InChIKeyJKXXETHOXTUPBZ-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.16
Rot. Bonds5

About N-[2-(furan-3-yl)ethyl]-4-nitrobenzamide

N-[2-(furan-3-yl)ethyl]-4-nitrobenzamide (PubChem CID 90558290) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is N-[2-(furan-3-yl)ethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(furan-3-yl)ethyl]-4-nitrobenzamide
PubChem CID90558290
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC NameN-[2-(furan-3-yl)ethyl]-4-nitrobenzamide
SMILESO=C(NCCc1ccoc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O4/c16-13(14-7-5-10-6-8-19-9-10)11-1-3-12(4-2-11)15(17)18/h1-4,6,8-9H,5,7H2,(H,14,16)
InChIKeyJKXXETHOXTUPBZ-UHFFFAOYSA-N
XLogP2.16
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(furan-3-yl)ethyl]-2-(4-nitrophenyl)acetamide
CID 90558308
5-chloro-N-[2-(furan-3-yl)ethyl]-2-nitrobenzamide
CID 90558334
N-(furan-3-ylmethyl)-N-(2-methoxyethyl)-4-nitrobenzamide
CID 90582669
[2-oxo-2-(2-phenylethylamino)ethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 29200938
CID 23358530
CID 23358530
N-(2-cyanoethyl)-4-nitrobenzamide
CID 517993
N-(3-chloropropyl)-4-nitrobenzamide
CID 3421653
4-nitro-N-(3-silylpropyl)benzamide
CID 123594916
3,4,5-triethoxy-N-[2-(furan-3-yl)ethyl]benzamide
CID 90558366
sodium 4-[(4-nitrobenzoyl)amino]butanoate
CID 133269640
4-nitro-N-[2-(propanoylamino)ethyl]benzamide
CID 4153316
N-(2-ethylsulfonylethyl)-4-nitrobenzamide
CID 51108652

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-3-yl)ethyl]-4-nitrobenzamide?
The IUPAC name of N-[2-(furan-3-yl)ethyl]-4-nitrobenzamide (CID 90558290) is N-[2-(furan-3-yl)ethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-(furan-3-yl)ethyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-(furan-3-yl)ethyl]-4-nitrobenzamide is O=C(NCCc1ccoc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(furan-3-yl)ethyl]-4-nitrobenzamide?
The InChIKey is JKXXETHOXTUPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c16-13(14-7-5-10-6-8-19-9-10)11-1-3-12(4-2-11)15(17)18/h1-4,6,8-9H,5,7H2,(H,14,16).
What are the key properties of N-[2-(furan-3-yl)ethyl]-4-nitrobenzamide?
N-[2-(furan-3-yl)ethyl]-4-nitrobenzamide has a molecular weight of 260.25 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-3-yl)ethyl]-4-nitrobenzamide is sourced from PubChem (CID 90558290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).