N-(3-cyanothiophen-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide

C13H8FN3O3S — CID 103297195

IUPACN-(3-cyanothiophen-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])cc(C(=O)Nc2sccc2C#N)c1F
InChIInChI=1S/C13H8FN3O3S/c1-7-4-9(17(19)20)5-10(11(7)14)12(18)16-13-8(6-15)2-3-21-13/h2-5H,1H3,(H,16,18)
InChIKeyXMOWFBSGAZHJDX-UHFFFAOYSA-N
MW305.29 g/mol
LogP3.23
Rot. Bonds3

About N-(3-cyanothiophen-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide

N-(3-cyanothiophen-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide (PubChem CID 103297195) has the molecular formula C13H8FN3O3S and a molecular weight of 305.29 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
PubChem CID103297195
Molecular FormulaC13H8FN3O3S
Molecular Weight305.29 g/mol
Exact Mass305.03
IUPAC NameN-(3-cyanothiophen-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])cc(C(=O)Nc2sccc2C#N)c1F
InChIInChI=1S/C13H8FN3O3S/c1-7-4-9(17(19)20)5-10(11(7)14)12(18)16-13-8(6-15)2-3-21-13/h2-5H,1H3,(H,16,18)
InChIKeyXMOWFBSGAZHJDX-UHFFFAOYSA-N
XLogP3.23
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 53.23
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)-2,5-difluoro-3-nitrobenzamide
CID 107121859
N-(3-cyanothiophen-2-yl)-2-methylbenzamide
CID 7192349
N-(2-cyanoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297255
N-(3-cyanothiophen-2-yl)-3,4-dimethylbenzamide
CID 2137658
2-fluoro-N-(2-iodophenyl)-3-methyl-5-nitrobenzamide
CID 103297109
N-(3-methylthiophen-2-yl)-4-nitrobenzamide
CID 19689921
N-(2-cyano-2-methylpropyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297598
2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide
CID 103297090
N-(3-cyanothiophen-2-yl)-2-imino-6-nitrochromene-3-carboxamide
CID 19289075
2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide
CID 103297676
2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808
1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone
CID 131091224

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide (CID 103297195) is N-(3-cyanothiophen-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide is Cc1cc([N+](=O)[O-])cc(C(=O)Nc2sccc2C#N)c1F.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide?
The InChIKey is XMOWFBSGAZHJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O3S/c1-7-4-9(17(19)20)5-10(11(7)14)12(18)16-13-8(6-15)2-3-21-13/h2-5H,1H3,(H,16,18).
What are the key properties of N-(3-cyanothiophen-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide?
N-(3-cyanothiophen-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide has a molecular weight of 305.29 g/mol, XLogP of 3.23, 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-fluoro-3-methyl-5-nitrobenzamide is sourced from PubChem (CID 103297195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).