2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-5-nitrobenzamide

C13H15FN2O4 — CID 115700390

IUPAC2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-5-nitrobenzamide
SMILESC=C(C)COCCNC(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H15FN2O4/c1-9(2)8-20-6-5-15-13(17)11-7-10(16(18)19)3-4-12(11)14/h3-4,7H,1,5-6,8H2,2H3,(H,15,17)
InChIKeyDNWLBVRZDBUXDP-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.06
Rot. Bonds7

About 2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-5-nitrobenzamide

2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-5-nitrobenzamide (PubChem CID 115700390) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-5-nitrobenzamide
PubChem CID115700390
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-5-nitrobenzamide
SMILESC=C(C)COCCNC(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H15FN2O4/c1-9(2)8-20-6-5-15-13(17)11-7-10(16(18)19)3-4-12(11)14/h3-4,7H,1,5-6,8H2,2H3,(H,15,17)
InChIKeyDNWLBVRZDBUXDP-UHFFFAOYSA-N
XLogP2.06
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

2-fluoro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 43377388
2,5-difluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide
CID 115699987
3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzamide
CID 115700380
2-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 43808767
2-fluoro-N-(3-hydroxy-4-methoxybutyl)-5-nitrobenzamide
CID 106242556
ethyl 4-[(2-fluoro-5-nitrobenzoyl)amino]butanoate
CID 64576557
N-[2-(2-amino-2-oxoethoxy)ethyl]-2-bromo-5-nitrobenzamide
CID 106235460
2-fluoro-N-(2-methoxyethoxy)-5-nitrobenzamide
CID 82722467
2-chloro-4,5-difluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide
CID 115699924
2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 65107582
2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
2-fluoro-N-[2-[2-(2-methylprop-2-enoxy)ethylamino]-2-oxoethyl]benzamide
CID 115699827

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-5-nitrobenzamide?
The IUPAC name of 2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-5-nitrobenzamide (CID 115700390) is 2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-5-nitrobenzamide?
The canonical SMILES for 2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-5-nitrobenzamide is C=C(C)COCCNC(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-5-nitrobenzamide?
The InChIKey is DNWLBVRZDBUXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-9(2)8-20-6-5-15-13(17)11-7-10(16(18)19)3-4-12(11)14/h3-4,7H,1,5-6,8H2,2H3,(H,15,17).
What are the key properties of 2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-5-nitrobenzamide?
2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-5-nitrobenzamide has a molecular weight of 282.27 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-5-nitrobenzamide is sourced from PubChem (CID 115700390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).