N-(3-cyanothiophen-2-yl)-2,5-difluoro-3-nitrobenzamide

C12H5F2N3O3S — CID 107121859

IUPACN-(3-cyanothiophen-2-yl)-2,5-difluoro-3-nitrobenzamide
SMILESN#Cc1ccsc1NC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H5F2N3O3S/c13-7-3-8(10(14)9(4-7)17(19)20)11(18)16-12-6(5-15)1-2-21-12/h1-4H,(H,16,18)
InChIKeyYBBYAIQQUPYZGV-UHFFFAOYSA-N
MW309.25 g/mol
LogP3.06
Rot. Bonds3

About N-(3-cyanothiophen-2-yl)-2,5-difluoro-3-nitrobenzamide

N-(3-cyanothiophen-2-yl)-2,5-difluoro-3-nitrobenzamide (PubChem CID 107121859) has the molecular formula C12H5F2N3O3S and a molecular weight of 309.25 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-2,5-difluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-2,5-difluoro-3-nitrobenzamide
PubChem CID107121859
Molecular FormulaC12H5F2N3O3S
Molecular Weight309.25 g/mol
Exact Mass309.00
IUPAC NameN-(3-cyanothiophen-2-yl)-2,5-difluoro-3-nitrobenzamide
SMILESN#Cc1ccsc1NC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H5F2N3O3S/c13-7-3-8(10(14)9(4-7)17(19)20)11(18)16-12-6(5-15)1-2-21-12/h1-4H,(H,16,18)
InChIKeyYBBYAIQQUPYZGV-UHFFFAOYSA-N
XLogP3.06
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-cyanothiophen-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297195
2,5-difluoro-3-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 107121654
N-(3-cyanothiophen-2-yl)-4-methoxy-3-nitrobenzamide
CID 8915009
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
N-(2-cyanopropan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107122425
N-(3-bromophenyl)-2,5-difluoro-3-nitrobenzamide
CID 107121691
N-(3-cyanothiophen-2-yl)-2-methylbenzamide
CID 7192349
2,5-difluoro-N-(3-fluoro-4-pyridinyl)-3-nitrobenzamide
CID 107594868
N-(2-cyanobutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107122430
N-(6-chloropyrazin-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107123861
N-(5-chloropyrazin-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107595745
2,5-difluoro-3-nitrobenzoic acid
CID 15622527

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-2,5-difluoro-3-nitrobenzamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-2,5-difluoro-3-nitrobenzamide (CID 107121859) is N-(3-cyanothiophen-2-yl)-2,5-difluoro-3-nitrobenzamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-2,5-difluoro-3-nitrobenzamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-2,5-difluoro-3-nitrobenzamide is N#Cc1ccsc1NC(=O)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-2,5-difluoro-3-nitrobenzamide?
The InChIKey is YBBYAIQQUPYZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F2N3O3S/c13-7-3-8(10(14)9(4-7)17(19)20)11(18)16-12-6(5-15)1-2-21-12/h1-4H,(H,16,18).
What are the key properties of N-(3-cyanothiophen-2-yl)-2,5-difluoro-3-nitrobenzamide?
N-(3-cyanothiophen-2-yl)-2,5-difluoro-3-nitrobenzamide has a molecular weight of 309.25 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-2,5-difluoro-3-nitrobenzamide is sourced from PubChem (CID 107121859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).