2,5-difluoro-N-methyl-3-nitro-N-pent-4-enylbenzamide

C13H14F2N2O3 — CID 107122329

IUPAC2,5-difluoro-N-methyl-3-nitro-N-pent-4-enylbenzamide
SMILESC=CCCCN(C)C(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C13H14F2N2O3/c1-3-4-5-6-16(2)13(18)10-7-9(14)8-11(12(10)15)17(19)20/h3,7-8H,1,4-6H2,2H3
InChIKeyAGKJUBZMEYNKDF-UHFFFAOYSA-N
MW284.26 g/mol
LogP2.91
Rot. Bonds6

About 2,5-difluoro-N-methyl-3-nitro-N-pent-4-enylbenzamide

2,5-difluoro-N-methyl-3-nitro-N-pent-4-enylbenzamide (PubChem CID 107122329) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is 2,5-difluoro-N-methyl-3-nitro-N-pent-4-enylbenzamide.

Molecular Properties

Compound Name2,5-difluoro-N-methyl-3-nitro-N-pent-4-enylbenzamide
PubChem CID107122329
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC Name2,5-difluoro-N-methyl-3-nitro-N-pent-4-enylbenzamide
SMILESC=CCCCN(C)C(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C13H14F2N2O3/c1-3-4-5-6-16(2)13(18)10-7-9(14)8-11(12(10)15)17(19)20/h3,7-8H,1,4-6H2,2H3
InChIKeyAGKJUBZMEYNKDF-UHFFFAOYSA-N
XLogP2.91
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

5-hydroxy-N-methyl-2-nitro-N-pent-4-enylbenzamide
CID 107076611
2,5-difluoro-N-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 107121843
2,5-difluoro-N-(2-methoxyethyl)-3-nitro-N-prop-2-enylbenzamide
CID 107122408
2,5-difluoro-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzamide
CID 107122086
N-(2-cyanopropyl)-2,5-difluoro-N-methyl-3-nitrobenzamide
CID 107121890
2-amino-5-fluoro-N-(5-hydroxypentyl)-N-methyl-3-nitrobenzamide
CID 107201138
2-chloro-N-methyl-4-nitro-N-pent-4-enylbenzamide
CID 115640319
2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-nitrobenzamide
CID 107121985
5-chloro-2-fluoro-N-methyl-N-pent-4-enylbenzamide
CID 115640332
2,5-difluoro-N-methyl-3-nitro-N-pentan-2-ylbenzamide
CID 107121826
2,5-difluoro-N-methyl-3-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 107121992
2,3-difluoro-N-methyl-N-pent-4-enylpyridine-4-carboxamide
CID 105381622

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-methyl-3-nitro-N-pent-4-enylbenzamide?
The IUPAC name of 2,5-difluoro-N-methyl-3-nitro-N-pent-4-enylbenzamide (CID 107122329) is 2,5-difluoro-N-methyl-3-nitro-N-pent-4-enylbenzamide.
What is the SMILES notation for 2,5-difluoro-N-methyl-3-nitro-N-pent-4-enylbenzamide?
The canonical SMILES for 2,5-difluoro-N-methyl-3-nitro-N-pent-4-enylbenzamide is C=CCCCN(C)C(=O)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of 2,5-difluoro-N-methyl-3-nitro-N-pent-4-enylbenzamide?
The InChIKey is AGKJUBZMEYNKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3/c1-3-4-5-6-16(2)13(18)10-7-9(14)8-11(12(10)15)17(19)20/h3,7-8H,1,4-6H2,2H3.
What are the key properties of 2,5-difluoro-N-methyl-3-nitro-N-pent-4-enylbenzamide?
2,5-difluoro-N-methyl-3-nitro-N-pent-4-enylbenzamide has a molecular weight of 284.26 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-methyl-3-nitro-N-pent-4-enylbenzamide is sourced from PubChem (CID 107122329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).