2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide

C11H9FN2O3 — CID 103297090

IUPAC2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1cc([N+](=O)[O-])cc(C)c1F
InChIInChI=1S/C11H9FN2O3/c1-3-4-13-11(15)9-6-8(14(16)17)5-7(2)10(9)12/h1,5-6H,4H2,2H3,(H,13,15)
InChIKeyHLVAVIQVGXDLBF-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.41
Rot. Bonds3

About 2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide

2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide (PubChem CID 103297090) has the molecular formula C11H9FN2O3 and a molecular weight of 236.20 g/mol. Its IUPAC name is 2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide
PubChem CID103297090
Molecular FormulaC11H9FN2O3
Molecular Weight236.20 g/mol
Exact Mass236.06
IUPAC Name2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1cc([N+](=O)[O-])cc(C)c1F
InChIInChI=1S/C11H9FN2O3/c1-3-4-13-11(15)9-6-8(14(16)17)5-7(2)10(9)12/h1,5-6H,4H2,2H3,(H,13,15)
InChIKeyHLVAVIQVGXDLBF-UHFFFAOYSA-N
XLogP1.41
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297273
N-(2-cyanoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297255
2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide
CID 103297676
2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide
CID 103297088
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-3-methyl-5-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 103297521
2-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-3-methyl-5-nitrobenzamide
CID 103297778
2-fluoro-N-(2-hydroxy-3-methoxypropyl)-3-methyl-5-nitrobenzamide
CID 103297399
N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297364
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 2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide?
The IUPAC name of 2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide (CID 103297090) is 2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide.
What is the SMILES notation for 2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide?
The canonical SMILES for 2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide is C#CCNC(=O)c1cc([N+](=O)[O-])cc(C)c1F.
What is the InChIKey of 2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide?
The InChIKey is HLVAVIQVGXDLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3/c1-3-4-13-11(15)9-6-8(14(16)17)5-7(2)10(9)12/h1,5-6H,4H2,2H3,(H,13,15).
What are the key properties of 2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide?
2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide has a molecular weight of 236.20 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide is sourced from PubChem (CID 103297090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).