3-nitro-N-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]benzamide

C14H11F3N2O4 — CID 169217259

IUPAC3-nitro-N-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]benzamide
SMILESO=C1C=C(NC(=O)c2cccc([N+](=O)[O-])c2)CC(C(F)(F)F)C1
InChIInChI=1S/C14H11F3N2O4/c15-14(16,17)9-5-10(7-12(20)6-9)18-13(21)8-2-1-3-11(4-8)19(22)23/h1-4,7,9H,5-6H2,(H,18,21)
InChIKeyYZKUKCLJIFSFSA-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.75
Rot. Bonds3

About 3-nitro-N-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]benzamide

3-nitro-N-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]benzamide (PubChem CID 169217259) has the molecular formula C14H11F3N2O4 and a molecular weight of 328.25 g/mol. Its IUPAC name is 3-nitro-N-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]benzamide
PubChem CID169217259
Molecular FormulaC14H11F3N2O4
Molecular Weight328.25 g/mol
Exact Mass328.07
IUPAC Name3-nitro-N-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]benzamide
SMILESO=C1C=C(NC(=O)c2cccc([N+](=O)[O-])c2)CC(C(F)(F)F)C1
InChIInChI=1S/C14H11F3N2O4/c15-14(16,17)9-5-10(7-12(20)6-9)18-13(21)8-2-1-3-11(4-8)19(22)23/h1-4,7,9H,5-6H2,(H,18,21)
InChIKeyYZKUKCLJIFSFSA-UHFFFAOYSA-N
XLogP2.75
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.75
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-(3,5-difluorophenyl)-3-nitrobenzamide
CID 2990730
3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 709324
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750
N-(2,6-dichlorophenyl)-3-nitrobenzamide
CID 784701
3-nitro-N-[3-[(3-nitrobenzoyl)amino]naphthalen-2-yl]benzamide
CID 4301788
3-[(3-nitrobenzoyl)amino]benzamide
CID 25431511
N-(2,4-dinitrophenyl)-3-nitrobenzamide
CID 3427628
N-(2-acetamidophenyl)-3-nitrobenzamide
CID 3509024

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]benzamide?
The IUPAC name of 3-nitro-N-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]benzamide (CID 169217259) is 3-nitro-N-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]benzamide.
What is the SMILES notation for 3-nitro-N-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]benzamide?
The canonical SMILES for 3-nitro-N-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]benzamide is O=C1C=C(NC(=O)c2cccc([N+](=O)[O-])c2)CC(C(F)(F)F)C1.
What is the InChIKey of 3-nitro-N-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]benzamide?
The InChIKey is YZKUKCLJIFSFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O4/c15-14(16,17)9-5-10(7-12(20)6-9)18-13(21)8-2-1-3-11(4-8)19(22)23/h1-4,7,9H,5-6H2,(H,18,21).
What are the key properties of 3-nitro-N-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]benzamide?
3-nitro-N-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]benzamide has a molecular weight of 328.25 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]benzamide is sourced from PubChem (CID 169217259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).