3-chloro-N-(1-cyanocyclopentyl)-4-fluoro-5-nitrobenzamide

C13H11ClFN3O3 — CID 126840499

IUPAC3-chloro-N-(1-cyanocyclopentyl)-4-fluoro-5-nitrobenzamide
SMILESN#CC1(NC(=O)c2cc(Cl)c(F)c([N+](=O)[O-])c2)CCCC1
InChIInChI=1S/C13H11ClFN3O3/c14-9-5-8(6-10(11(9)15)18(20)21)12(19)17-13(7-16)3-1-2-4-13/h5-6H,1-4H2,(H,17,19)
InChIKeyCPPKYXXURFNKKK-UHFFFAOYSA-N
MW311.70 g/mol
LogP2.95
Rot. Bonds3

About 3-chloro-N-(1-cyanocyclopentyl)-4-fluoro-5-nitrobenzamide

3-chloro-N-(1-cyanocyclopentyl)-4-fluoro-5-nitrobenzamide (PubChem CID 126840499) has the molecular formula C13H11ClFN3O3 and a molecular weight of 311.70 g/mol. Its IUPAC name is 3-chloro-N-(1-cyanocyclopentyl)-4-fluoro-5-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(1-cyanocyclopentyl)-4-fluoro-5-nitrobenzamide
PubChem CID126840499
Molecular FormulaC13H11ClFN3O3
Molecular Weight311.70 g/mol
Exact Mass311.05
IUPAC Name3-chloro-N-(1-cyanocyclopentyl)-4-fluoro-5-nitrobenzamide
SMILESN#CC1(NC(=O)c2cc(Cl)c(F)c([N+](=O)[O-])c2)CCCC1
InChIInChI=1S/C13H11ClFN3O3/c14-9-5-8(6-10(11(9)15)18(20)21)12(19)17-13(7-16)3-1-2-4-13/h5-6H,1-4H2,(H,17,19)
InChIKeyCPPKYXXURFNKKK-UHFFFAOYSA-N
XLogP2.95
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.70
LogP ≤ 52.95
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

4-chloro-N-(1-cyanocyclohexyl)-3-nitrobenzamide
CID 78805852
4-chloro-N-(1-cyanocyclobutyl)-3-nitrobenzamide
CID 61217403
2-chloro-N-(1-cyanocyclopentyl)-5-nitropyridine-4-carboxamide
CID 103733579
4-anilino-N-(1-cyanocyclopentyl)-3-nitrobenzamide
CID 86917732
2-(4-chloro-3-nitroanilino)-N-(1-cyanocyclohexyl)acetamide
CID 37478786
3-bromo-5-chloro-N-(1-cyanocyclopentyl)benzamide
CID 103827162
N-(1-cyanocycloheptyl)-3,5-dihydroxybenzamide
CID 104938860
N-(1-cyanocyclopentyl)-4-fluorobenzamide
CID 60660161
N-(1-cyanocyclooctyl)-3-fluorobenzamide
CID 60968532
3-bromo-N-(1-cyanocyclopentyl)-4-fluorobenzamide
CID 103707335
5-amino-2-chloro-N-(1-cyanocyclohexyl)benzamide
CID 110473984
N-(1-cyanocycloheptyl)-4-fluoro-3-methoxybenzamide
CID 81041266

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-cyanocyclopentyl)-4-fluoro-5-nitrobenzamide?
The IUPAC name of 3-chloro-N-(1-cyanocyclopentyl)-4-fluoro-5-nitrobenzamide (CID 126840499) is 3-chloro-N-(1-cyanocyclopentyl)-4-fluoro-5-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(1-cyanocyclopentyl)-4-fluoro-5-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(1-cyanocyclopentyl)-4-fluoro-5-nitrobenzamide is N#CC1(NC(=O)c2cc(Cl)c(F)c([N+](=O)[O-])c2)CCCC1.
What is the InChIKey of 3-chloro-N-(1-cyanocyclopentyl)-4-fluoro-5-nitrobenzamide?
The InChIKey is CPPKYXXURFNKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O3/c14-9-5-8(6-10(11(9)15)18(20)21)12(19)17-13(7-16)3-1-2-4-13/h5-6H,1-4H2,(H,17,19).
What are the key properties of 3-chloro-N-(1-cyanocyclopentyl)-4-fluoro-5-nitrobenzamide?
3-chloro-N-(1-cyanocyclopentyl)-4-fluoro-5-nitrobenzamide has a molecular weight of 311.70 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-cyanocyclopentyl)-4-fluoro-5-nitrobenzamide is sourced from PubChem (CID 126840499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).