5-fluoro-2-nitro-N-pent-4-ynylbenzamide

C12H11FN2O3 — CID 113245104

IUPAC5-fluoro-2-nitro-N-pent-4-ynylbenzamide
SMILESC#CCCCNC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11FN2O3/c1-2-3-4-7-14-12(16)10-8-9(13)5-6-11(10)15(17)18/h1,5-6,8H,3-4,7H2,(H,14,16)
InChIKeyZKEAMCHMYMQSNN-UHFFFAOYSA-N
MW250.23 g/mol
LogP1.88
Rot. Bonds5

About 5-fluoro-2-nitro-N-pent-4-ynylbenzamide

5-fluoro-2-nitro-N-pent-4-ynylbenzamide (PubChem CID 113245104) has the molecular formula C12H11FN2O3 and a molecular weight of 250.23 g/mol. Its IUPAC name is 5-fluoro-2-nitro-N-pent-4-ynylbenzamide.

Molecular Properties

Compound Name5-fluoro-2-nitro-N-pent-4-ynylbenzamide
PubChem CID113245104
Molecular FormulaC12H11FN2O3
Molecular Weight250.23 g/mol
Exact Mass250.08
IUPAC Name5-fluoro-2-nitro-N-pent-4-ynylbenzamide
SMILESC#CCCCNC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11FN2O3/c1-2-3-4-7-14-12(16)10-8-9(13)5-6-11(10)15(17)18/h1,5-6,8H,3-4,7H2,(H,14,16)
InChIKeyZKEAMCHMYMQSNN-UHFFFAOYSA-N
XLogP1.88
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-fluoro-2-nitro-N-pent-4-ynylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-cyanopropyl)-5-fluoro-2-nitrobenzamide
CID 62667750
N-(4-amino-4-oxobutyl)-5-fluoro-2-nitrobenzamide
CID 60875259
5-fluoro-N-hexyl-2-nitrobenzamide
CID 61041520
5-fluoro-2-methyl-N-pent-4-ynylbenzamide
CID 103708979
N-[3-(dimethylamino)propyl]-5-fluoro-2-nitrobenzamide
CID 60876212
3-fluoro-4-nitro-N-pent-4-ynylbenzamide
CID 103708940
5-fluoro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119502800
N-but-3-ynyl-5-hydroxy-2-nitrobenzamide
CID 102741872
N-(2-ethoxyethyl)-5-fluoro-2-nitrobenzamide
CID 60877547
N-(2-cyclobutylethyl)-5-fluoro-2-nitrobenzamide
CID 115687037
5-fluoro-2-nitro-N-[2-[(R)-phenylsulfinyl]ethyl]benzamide
CID 96515517
N-(3-cyanopropyl)-4,5-difluoro-2-nitrobenzamide
CID 62668298

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-nitro-N-pent-4-ynylbenzamide?
The IUPAC name of 5-fluoro-2-nitro-N-pent-4-ynylbenzamide (CID 113245104) is 5-fluoro-2-nitro-N-pent-4-ynylbenzamide.
What is the SMILES notation for 5-fluoro-2-nitro-N-pent-4-ynylbenzamide?
The canonical SMILES for 5-fluoro-2-nitro-N-pent-4-ynylbenzamide is C#CCCCNC(=O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 5-fluoro-2-nitro-N-pent-4-ynylbenzamide?
The InChIKey is ZKEAMCHMYMQSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3/c1-2-3-4-7-14-12(16)10-8-9(13)5-6-11(10)15(17)18/h1,5-6,8H,3-4,7H2,(H,14,16).
What are the key properties of 5-fluoro-2-nitro-N-pent-4-ynylbenzamide?
5-fluoro-2-nitro-N-pent-4-ynylbenzamide has a molecular weight of 250.23 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-nitro-N-pent-4-ynylbenzamide is sourced from PubChem (CID 113245104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).