3-fluoro-N-methyl-5-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride

C14H18ClFN4O4 — CID 119454706

IUPAC3-fluoro-N-methyl-5-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
SMILESCN(CC(=O)N1CCNCC1)C(=O)c1cc(F)cc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C14H17FN4O4.ClH/c1-17(9-13(20)18-4-2-16-3-5-18)14(21)10-6-11(15)8-12(7-10)19(22)23;/h6-8,16H,2-5,9H2,1H3;1H
InChIKeyVQQPTFPRZQGQEP-UHFFFAOYSA-N
MW360.77 g/mol
LogP0.66
Rot. Bonds4

About 3-fluoro-N-methyl-5-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride

3-fluoro-N-methyl-5-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride (PubChem CID 119454706) has the molecular formula C14H18ClFN4O4 and a molecular weight of 360.77 g/mol. Its IUPAC name is 3-fluoro-N-methyl-5-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-fluoro-N-methyl-5-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
PubChem CID119454706
Molecular FormulaC14H18ClFN4O4
Molecular Weight360.77 g/mol
Exact Mass360.10
IUPAC Name3-fluoro-N-methyl-5-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
SMILESCN(CC(=O)N1CCNCC1)C(=O)c1cc(F)cc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C14H17FN4O4.ClH/c1-17(9-13(20)18-4-2-16-3-5-18)14(21)10-6-11(15)8-12(7-10)19(22)23;/h6-8,16H,2-5,9H2,1H3;1H
InChIKeyVQQPTFPRZQGQEP-UHFFFAOYSA-N
XLogP0.66
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.77
LogP ≤ 50.66
H-Bond Donors ≤ 51
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

3-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 43603186
N,3-dimethyl-4-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454749
5-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)pyridine-3-carboxamide
CID 115736836
4-methoxy-N-methyl-3-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 119454862
4-bromo-3-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454573
4-ethyl-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454501
3-fluoro-N-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607775
2-(3-fluoro-N-methyl-5-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 80753039
N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454797
N,3-dimethyl-2-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454588
N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)thiophene-3-carboxamide;hydrochloride
CID 119401548
2-fluoro-N,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454843

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-5-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride?
The IUPAC name of 3-fluoro-N-methyl-5-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride (CID 119454706) is 3-fluoro-N-methyl-5-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride.
What is the SMILES notation for 3-fluoro-N-methyl-5-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride?
The canonical SMILES for 3-fluoro-N-methyl-5-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride is CN(CC(=O)N1CCNCC1)C(=O)c1cc(F)cc([N+](=O)[O-])c1.Cl.
What is the InChIKey of 3-fluoro-N-methyl-5-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride?
The InChIKey is VQQPTFPRZQGQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O4.ClH/c1-17(9-13(20)18-4-2-16-3-5-18)14(21)10-6-11(15)8-12(7-10)19(22)23;/h6-8,16H,2-5,9H2,1H3;1H.
What are the key properties of 3-fluoro-N-methyl-5-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride?
3-fluoro-N-methyl-5-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride has a molecular weight of 360.77 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-5-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride is sourced from PubChem (CID 119454706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).