N-cyclohexa-1,5-dien-1-yl-2-fluoro-6-nitrobenzamide

C13H11FN2O3 — CID 145019670

IUPACN-cyclohexa-1,5-dien-1-yl-2-fluoro-6-nitrobenzamide
SMILESO=C(NC1=CCCC=C1)c1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H11FN2O3/c14-10-7-4-8-11(16(18)19)12(10)13(17)15-9-5-2-1-3-6-9/h2,4-8H,1,3H2,(H,15,17)
InChIKeyXVBSLWZZSOEHFH-UHFFFAOYSA-N
MW262.24 g/mol
LogP2.70
Rot. Bonds3

About N-cyclohexa-1,5-dien-1-yl-2-fluoro-6-nitrobenzamide

N-cyclohexa-1,5-dien-1-yl-2-fluoro-6-nitrobenzamide (PubChem CID 145019670) has the molecular formula C13H11FN2O3 and a molecular weight of 262.24 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-1-yl-2-fluoro-6-nitrobenzamide.

Molecular Properties

Compound NameN-cyclohexa-1,5-dien-1-yl-2-fluoro-6-nitrobenzamide
PubChem CID145019670
Molecular FormulaC13H11FN2O3
Molecular Weight262.24 g/mol
Exact Mass262.08
IUPAC NameN-cyclohexa-1,5-dien-1-yl-2-fluoro-6-nitrobenzamide
SMILESO=C(NC1=CCCC=C1)c1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H11FN2O3/c14-10-7-4-8-11(16(18)19)12(10)13(17)15-9-5-2-1-3-6-9/h2,4-8H,1,3H2,(H,15,17)
InChIKeyXVBSLWZZSOEHFH-UHFFFAOYSA-N
XLogP2.70
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluoro-6-nitrobenzoic acid
CID 603758
N-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]-2-fluoro-6-nitrobenzamide
CID 134099946
2-chloro-N-(6-chloro-3-nitro-2-pyridinyl)-6-fluorobenzamide
CID 104820349
N-(5-chloro-2-nitrophenyl)-2,6-difluorobenzamide
CID 69363833
2,6-difluoro-N-(4-nitrophenyl)benzamide
CID 2841260
2-bromo-6-fluoro-N-(3-methyl-4-nitrophenyl)benzamide
CID 115920885
N-(4-bromo-2-fluorophenyl)-2-chloro-6-nitrobenzamide
CID 63658381
N'-(3-cyanophenyl)-2-fluoro-6-nitrobenzohydrazide
CID 141459073
2-fluoro-6-hydroxy-N-(4-methyl-3-nitrophenyl)benzamide
CID 104916506
ethyl 3-(2-fluoro-6-nitrophenyl)-3-oxopropanoate
CID 162356660
1-fluoro-2-nitrobenzene;methane;methyl 2-fluoro-6-hydroxybenzoate
CID 159155492
N-(2-fluorophenyl)-2-methyl-3-nitrobenzamide
CID 710979

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,5-dien-1-yl-2-fluoro-6-nitrobenzamide?
The IUPAC name of N-cyclohexa-1,5-dien-1-yl-2-fluoro-6-nitrobenzamide (CID 145019670) is N-cyclohexa-1,5-dien-1-yl-2-fluoro-6-nitrobenzamide.
What is the SMILES notation for N-cyclohexa-1,5-dien-1-yl-2-fluoro-6-nitrobenzamide?
The canonical SMILES for N-cyclohexa-1,5-dien-1-yl-2-fluoro-6-nitrobenzamide is O=C(NC1=CCCC=C1)c1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of N-cyclohexa-1,5-dien-1-yl-2-fluoro-6-nitrobenzamide?
The InChIKey is XVBSLWZZSOEHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3/c14-10-7-4-8-11(16(18)19)12(10)13(17)15-9-5-2-1-3-6-9/h2,4-8H,1,3H2,(H,15,17).
What are the key properties of N-cyclohexa-1,5-dien-1-yl-2-fluoro-6-nitrobenzamide?
N-cyclohexa-1,5-dien-1-yl-2-fluoro-6-nitrobenzamide has a molecular weight of 262.24 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,5-dien-1-yl-2-fluoro-6-nitrobenzamide is sourced from PubChem (CID 145019670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).