N-(2-cyanoethyl)-2-fluoro-3-methyl-5-nitrobenzamide

C11H10FN3O3 — CID 103297255

IUPACN-(2-cyanoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])cc(C(=O)NCCC#N)c1F
InChIInChI=1S/C11H10FN3O3/c1-7-5-8(15(17)18)6-9(10(7)12)11(16)14-4-2-3-13/h5-6H,2,4H2,1H3,(H,14,16)
InChIKeyNJWOZFIMZRZOKW-UHFFFAOYSA-N
MW251.22 g/mol
LogP1.69
Rot. Bonds4

About N-(2-cyanoethyl)-2-fluoro-3-methyl-5-nitrobenzamide

N-(2-cyanoethyl)-2-fluoro-3-methyl-5-nitrobenzamide (PubChem CID 103297255) has the molecular formula C11H10FN3O3 and a molecular weight of 251.22 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-fluoro-3-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
PubChem CID103297255
Molecular FormulaC11H10FN3O3
Molecular Weight251.22 g/mol
Exact Mass251.07
IUPAC NameN-(2-cyanoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])cc(C(=O)NCCC#N)c1F
InChIInChI=1S/C11H10FN3O3/c1-7-5-8(15(17)18)6-9(10(7)12)11(16)14-4-2-3-13/h5-6H,2,4H2,1H3,(H,14,16)
InChIKeyNJWOZFIMZRZOKW-UHFFFAOYSA-N
XLogP1.69
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297273
2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide
CID 103297088
2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide
CID 103297090
N-(2-cyano-2-methylpropyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297598
2-fluoro-N-(4-methoxybutyl)-3-methyl-5-nitrobenzamide
CID 103297310
2-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-3-methyl-5-nitrobenzamide
CID 103297778
2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide
CID 103297676
N-[3-(cyclopropylamino)propyl]-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297688
2-fluoro-3-methyl-5-nitro-N-(2-thiophen-3-ylethyl)benzamide
CID 103297295
2-fluoro-3-methyl-5-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 103297521
2-fluoro-3-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-nitrobenzamide
CID 103297316
N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297364

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-fluoro-3-methyl-5-nitrobenzamide?
The IUPAC name of N-(2-cyanoethyl)-2-fluoro-3-methyl-5-nitrobenzamide (CID 103297255) is N-(2-cyanoethyl)-2-fluoro-3-methyl-5-nitrobenzamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-fluoro-3-methyl-5-nitrobenzamide?
The canonical SMILES for N-(2-cyanoethyl)-2-fluoro-3-methyl-5-nitrobenzamide is Cc1cc([N+](=O)[O-])cc(C(=O)NCCC#N)c1F.
What is the InChIKey of N-(2-cyanoethyl)-2-fluoro-3-methyl-5-nitrobenzamide?
The InChIKey is NJWOZFIMZRZOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O3/c1-7-5-8(15(17)18)6-9(10(7)12)11(16)14-4-2-3-13/h5-6H,2,4H2,1H3,(H,14,16).
What are the key properties of N-(2-cyanoethyl)-2-fluoro-3-methyl-5-nitrobenzamide?
N-(2-cyanoethyl)-2-fluoro-3-methyl-5-nitrobenzamide has a molecular weight of 251.22 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-fluoro-3-methyl-5-nitrobenzamide is sourced from PubChem (CID 103297255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).