5-fluoro-N-[1-(furan-2-yl)ethyl]-2-nitrobenzamide

C13H11FN2O4 — CID 60875839

IUPAC5-fluoro-N-[1-(furan-2-yl)ethyl]-2-nitrobenzamide
SMILESCC(NC(=O)c1cc(F)ccc1[N+](=O)[O-])c1ccco1
InChIInChI=1S/C13H11FN2O4/c1-8(12-3-2-6-20-12)15-13(17)10-7-9(14)4-5-11(10)16(18)19/h2-8H,1H3,(H,15,17)
InChIKeyPECNWMRHVZGACU-UHFFFAOYSA-N
MW278.24 g/mol
LogP2.82
Rot. Bonds4

About 5-fluoro-N-[1-(furan-2-yl)ethyl]-2-nitrobenzamide

5-fluoro-N-[1-(furan-2-yl)ethyl]-2-nitrobenzamide (PubChem CID 60875839) has the molecular formula C13H11FN2O4 and a molecular weight of 278.24 g/mol. Its IUPAC name is 5-fluoro-N-[1-(furan-2-yl)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-fluoro-N-[1-(furan-2-yl)ethyl]-2-nitrobenzamide
PubChem CID60875839
Molecular FormulaC13H11FN2O4
Molecular Weight278.24 g/mol
Exact Mass278.07
IUPAC Name5-fluoro-N-[1-(furan-2-yl)ethyl]-2-nitrobenzamide
SMILESCC(NC(=O)c1cc(F)ccc1[N+](=O)[O-])c1ccco1
InChIInChI=1S/C13H11FN2O4/c1-8(12-3-2-6-20-12)15-13(17)10-7-9(14)4-5-11(10)16(18)19/h2-8H,1H3,(H,15,17)
InChIKeyPECNWMRHVZGACU-UHFFFAOYSA-N
XLogP2.82
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 52.82
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

2,5-difluoro-N-[1-(furan-2-yl)ethyl]-4-nitrobenzamide
CID 115766373
N-[1-(furan-2-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 18116893
N-[1-(furan-2-yl)ethyl]-2-hydroxy-3-nitrobenzamide
CID 103799854
N-(1-chloropropan-2-yl)-5-fluoro-2-nitrobenzamide
CID 114299406
N-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-nitrobenzamide
CID 120505682
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitrobenzamide
CID 61041246
N-[1-(furan-2-yl)ethyl]-2-(methylamino)-5-nitrobenzamide
CID 18116900
4-bromo-N-[(1S)-1-(furan-2-yl)ethyl]-3-nitrobenzamide
CID 9482035
N-(1,3-dihydroxypropan-2-yl)-5-fluoro-2-nitrobenzamide
CID 65315617
2-(3-aminoprop-1-ynyl)-4-fluoro-N-[1-(furan-2-yl)ethyl]benzamide
CID 60821638
5-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitrobenzamide
CID 115681363
7-fluoro-N-[1-(furan-2-yl)ethyl]-2-methylquinoline-3-carboxamide
CID 18168498

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[1-(furan-2-yl)ethyl]-2-nitrobenzamide?
The IUPAC name of 5-fluoro-N-[1-(furan-2-yl)ethyl]-2-nitrobenzamide (CID 60875839) is 5-fluoro-N-[1-(furan-2-yl)ethyl]-2-nitrobenzamide.
What is the SMILES notation for 5-fluoro-N-[1-(furan-2-yl)ethyl]-2-nitrobenzamide?
The canonical SMILES for 5-fluoro-N-[1-(furan-2-yl)ethyl]-2-nitrobenzamide is CC(NC(=O)c1cc(F)ccc1[N+](=O)[O-])c1ccco1.
What is the InChIKey of 5-fluoro-N-[1-(furan-2-yl)ethyl]-2-nitrobenzamide?
The InChIKey is PECNWMRHVZGACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4/c1-8(12-3-2-6-20-12)15-13(17)10-7-9(14)4-5-11(10)16(18)19/h2-8H,1H3,(H,15,17).
What are the key properties of 5-fluoro-N-[1-(furan-2-yl)ethyl]-2-nitrobenzamide?
5-fluoro-N-[1-(furan-2-yl)ethyl]-2-nitrobenzamide has a molecular weight of 278.24 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[1-(furan-2-yl)ethyl]-2-nitrobenzamide is sourced from PubChem (CID 60875839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).