N-(2-cyano-2-methylpropyl)-2-fluoro-3-methyl-5-nitrobenzamide

C13H14FN3O3 — CID 103297598

IUPACN-(2-cyano-2-methylpropyl)-2-fluoro-3-methyl-5-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])cc(C(=O)NCC(C)(C)C#N)c1F
InChIInChI=1S/C13H14FN3O3/c1-8-4-9(17(19)20)5-10(11(8)14)12(18)16-7-13(2,3)6-15/h4-5H,7H2,1-3H3,(H,16,18)
InChIKeyYVTINEGDBLAAPA-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.32
Rot. Bonds4

About N-(2-cyano-2-methylpropyl)-2-fluoro-3-methyl-5-nitrobenzamide

N-(2-cyano-2-methylpropyl)-2-fluoro-3-methyl-5-nitrobenzamide (PubChem CID 103297598) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is N-(2-cyano-2-methylpropyl)-2-fluoro-3-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyano-2-methylpropyl)-2-fluoro-3-methyl-5-nitrobenzamide
PubChem CID103297598
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC NameN-(2-cyano-2-methylpropyl)-2-fluoro-3-methyl-5-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])cc(C(=O)NCC(C)(C)C#N)c1F
InChIInChI=1S/C13H14FN3O3/c1-8-4-9(17(19)20)5-10(11(8)14)12(18)16-7-13(2,3)6-15/h4-5H,7H2,1-3H3,(H,16,18)
InChIKeyYVTINEGDBLAAPA-UHFFFAOYSA-N
XLogP2.32
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.32
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-(2-cyanoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297255
2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide
CID 103297090
2-fluoro-3-methyl-5-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 103297521
N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297273
2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide
CID 103297676
N-(1-amino-2-methylpropan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297714
2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide
CID 103297088
2-fluoro-N-(4-methoxybutyl)-3-methyl-5-nitrobenzamide
CID 103297310
N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297766
N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297364
2-fluoro-N-(2-hydroxy-3-methoxypropyl)-3-methyl-5-nitrobenzamide
CID 103297399
2-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-3-methyl-5-nitrobenzamide
CID 103297778

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-2-methylpropyl)-2-fluoro-3-methyl-5-nitrobenzamide?
The IUPAC name of N-(2-cyano-2-methylpropyl)-2-fluoro-3-methyl-5-nitrobenzamide (CID 103297598) is N-(2-cyano-2-methylpropyl)-2-fluoro-3-methyl-5-nitrobenzamide.
What is the SMILES notation for N-(2-cyano-2-methylpropyl)-2-fluoro-3-methyl-5-nitrobenzamide?
The canonical SMILES for N-(2-cyano-2-methylpropyl)-2-fluoro-3-methyl-5-nitrobenzamide is Cc1cc([N+](=O)[O-])cc(C(=O)NCC(C)(C)C#N)c1F.
What is the InChIKey of N-(2-cyano-2-methylpropyl)-2-fluoro-3-methyl-5-nitrobenzamide?
The InChIKey is YVTINEGDBLAAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-8-4-9(17(19)20)5-10(11(8)14)12(18)16-7-13(2,3)6-15/h4-5H,7H2,1-3H3,(H,16,18).
What are the key properties of N-(2-cyano-2-methylpropyl)-2-fluoro-3-methyl-5-nitrobenzamide?
N-(2-cyano-2-methylpropyl)-2-fluoro-3-methyl-5-nitrobenzamide has a molecular weight of 279.27 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-2-methylpropyl)-2-fluoro-3-methyl-5-nitrobenzamide is sourced from PubChem (CID 103297598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).