4-(2-amino-5-fluoro-3-nitrobenzoyl)-3-methylpiperazin-2-one

C12H13FN4O4 — CID 107123162

IUPAC4-(2-amino-5-fluoro-3-nitrobenzoyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)c1cc(F)cc([N+](=O)[O-])c1N
InChIInChI=1S/C12H13FN4O4/c1-6-11(18)15-2-3-16(6)12(19)8-4-7(13)5-9(10(8)14)17(20)21/h4-6H,2-3,14H2,1H3,(H,15,18)
InChIKeyATZWGSGXGWDBBI-UHFFFAOYSA-N
MW296.26 g/mol
LogP0.28
Rot. Bonds2

About 4-(2-amino-5-fluoro-3-nitrobenzoyl)-3-methylpiperazin-2-one

4-(2-amino-5-fluoro-3-nitrobenzoyl)-3-methylpiperazin-2-one (PubChem CID 107123162) has the molecular formula C12H13FN4O4 and a molecular weight of 296.26 g/mol. Its IUPAC name is 4-(2-amino-5-fluoro-3-nitrobenzoyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(2-amino-5-fluoro-3-nitrobenzoyl)-3-methylpiperazin-2-one
PubChem CID107123162
Molecular FormulaC12H13FN4O4
Molecular Weight296.26 g/mol
Exact Mass296.09
IUPAC Name4-(2-amino-5-fluoro-3-nitrobenzoyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)c1cc(F)cc([N+](=O)[O-])c1N
InChIInChI=1S/C12H13FN4O4/c1-6-11(18)15-2-3-16(6)12(19)8-4-7(13)5-9(10(8)14)17(20)21/h4-6H,2-3,14H2,1H3,(H,15,18)
InChIKeyATZWGSGXGWDBBI-UHFFFAOYSA-N
XLogP0.28
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chloro-2-nitrobenzoyl)-3-methylpiperazin-2-one
CID 63080255
(2-amino-5-fluoro-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119402010
4-(4-amino-2-fluorobenzoyl)-3-methylpiperazin-2-one
CID 63596987
3-methyl-4-(4-methylsulfanyl-3-nitrobenzoyl)piperazin-2-one
CID 63373726
4-(3,4-dichloro-5-nitrobenzoyl)-3-methylpiperazin-2-one
CID 63608083
4-(2-iodo-5-nitrobenzoyl)-3-methylpiperazin-2-one
CID 63608251
2-amino-5-fluoro-3-nitrobenzoic acid;ethane
CID 144759902
4-(5-amino-1-methylpyrazole-4-carbonyl)-3-methylpiperazin-2-one
CID 115330862
3-methyl-4-[3-(methylamino)-2-nitrobenzoyl]piperazin-2-one
CID 115549047
4-(2,3-difluorobenzoyl)-3-methylpiperazin-2-one
CID 63373788
4-(4-amino-6-methylpyridine-3-carbonyl)-3-methylpiperazin-2-one
CID 81241204
(2-amino-5-fluoro-3-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544910

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-fluoro-3-nitrobenzoyl)-3-methylpiperazin-2-one?
The IUPAC name of 4-(2-amino-5-fluoro-3-nitrobenzoyl)-3-methylpiperazin-2-one (CID 107123162) is 4-(2-amino-5-fluoro-3-nitrobenzoyl)-3-methylpiperazin-2-one.
What is the SMILES notation for 4-(2-amino-5-fluoro-3-nitrobenzoyl)-3-methylpiperazin-2-one?
The canonical SMILES for 4-(2-amino-5-fluoro-3-nitrobenzoyl)-3-methylpiperazin-2-one is CC1C(=O)NCCN1C(=O)c1cc(F)cc([N+](=O)[O-])c1N.
What is the InChIKey of 4-(2-amino-5-fluoro-3-nitrobenzoyl)-3-methylpiperazin-2-one?
The InChIKey is ATZWGSGXGWDBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O4/c1-6-11(18)15-2-3-16(6)12(19)8-4-7(13)5-9(10(8)14)17(20)21/h4-6H,2-3,14H2,1H3,(H,15,18).
What are the key properties of 4-(2-amino-5-fluoro-3-nitrobenzoyl)-3-methylpiperazin-2-one?
4-(2-amino-5-fluoro-3-nitrobenzoyl)-3-methylpiperazin-2-one has a molecular weight of 296.26 g/mol, XLogP of 0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-fluoro-3-nitrobenzoyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 107123162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).