2-fluoro-5-nitro-N-(2-piperazin-1-ylethyl)benzamide

C13H17FN4O3 — CID 43808795

IUPAC2-fluoro-5-nitro-N-(2-piperazin-1-ylethyl)benzamide
SMILESO=C(NCCN1CCNCC1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H17FN4O3/c14-12-2-1-10(18(20)21)9-11(12)13(19)16-5-8-17-6-3-15-4-7-17/h1-2,9,15H,3-8H2,(H,16,19)
InChIKeyISWKTNURBRAKRO-UHFFFAOYSA-N
MW296.30 g/mol
LogP0.37
Rot. Bonds5

About 2-fluoro-5-nitro-N-(2-piperazin-1-ylethyl)benzamide

2-fluoro-5-nitro-N-(2-piperazin-1-ylethyl)benzamide (PubChem CID 43808795) has the molecular formula C13H17FN4O3 and a molecular weight of 296.30 g/mol. Its IUPAC name is 2-fluoro-5-nitro-N-(2-piperazin-1-ylethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-5-nitro-N-(2-piperazin-1-ylethyl)benzamide
PubChem CID43808795
Molecular FormulaC13H17FN4O3
Molecular Weight296.30 g/mol
Exact Mass296.13
IUPAC Name2-fluoro-5-nitro-N-(2-piperazin-1-ylethyl)benzamide
SMILESO=C(NCCN1CCNCC1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H17FN4O3/c14-12-2-1-10(18(20)21)9-11(12)13(19)16-5-8-17-6-3-15-4-7-17/h1-2,9,15H,3-8H2,(H,16,19)
InChIKeyISWKTNURBRAKRO-UHFFFAOYSA-N
XLogP0.37
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 50.37
H-Bond Donors ≤ 52
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

2-methyl-5-nitro-N-(2-piperazin-1-ylethyl)pyridine-3-carboxamide
CID 119447877
5-acetamido-2-fluoro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119445288
5-nitro-N-(2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide
CID 119446251
2-bromo-4-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119392673
2-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119394311
4-chloro-2-fluoro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119445404
2-fluoro-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104971818
2-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 43808767
4-nitro-N-(2-piperazin-1-ylethyl)-1H-pyrrole-2-carboxamide
CID 43600166
2-nitro-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzamide
CID 119448305
5-bromo-2-fluoro-N-(3-piperazin-1-ylpropyl)benzamide
CID 43443297
2-fluoro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 43377388

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-nitro-N-(2-piperazin-1-ylethyl)benzamide?
The IUPAC name of 2-fluoro-5-nitro-N-(2-piperazin-1-ylethyl)benzamide (CID 43808795) is 2-fluoro-5-nitro-N-(2-piperazin-1-ylethyl)benzamide.
What is the SMILES notation for 2-fluoro-5-nitro-N-(2-piperazin-1-ylethyl)benzamide?
The canonical SMILES for 2-fluoro-5-nitro-N-(2-piperazin-1-ylethyl)benzamide is O=C(NCCN1CCNCC1)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-fluoro-5-nitro-N-(2-piperazin-1-ylethyl)benzamide?
The InChIKey is ISWKTNURBRAKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O3/c14-12-2-1-10(18(20)21)9-11(12)13(19)16-5-8-17-6-3-15-4-7-17/h1-2,9,15H,3-8H2,(H,16,19).
What are the key properties of 2-fluoro-5-nitro-N-(2-piperazin-1-ylethyl)benzamide?
2-fluoro-5-nitro-N-(2-piperazin-1-ylethyl)benzamide has a molecular weight of 296.30 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-nitro-N-(2-piperazin-1-ylethyl)benzamide is sourced from PubChem (CID 43808795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).