(2-nitropiperazin-1-yl)-phenylmethanone

C11H13N3O3 — CID 141084094

IUPAC(2-nitropiperazin-1-yl)-phenylmethanone
SMILESO=C(c1ccccc1)N1CCNCC1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O3/c15-11(9-4-2-1-3-5-9)13-7-6-12-8-10(13)14(16)17/h1-5,10,12H,6-8H2
InChIKeyBOCWTRMBSSUOMM-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.33
Rot. Bonds2

About (2-nitropiperazin-1-yl)-phenylmethanone

(2-nitropiperazin-1-yl)-phenylmethanone (PubChem CID 141084094) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is (2-nitropiperazin-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(2-nitropiperazin-1-yl)-phenylmethanone
PubChem CID141084094
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name(2-nitropiperazin-1-yl)-phenylmethanone
SMILESO=C(c1ccccc1)N1CCNCC1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O3/c15-11(9-4-2-1-3-5-9)13-7-6-12-8-10(13)14(16)17/h1-5,10,12H,6-8H2
InChIKeyBOCWTRMBSSUOMM-UHFFFAOYSA-N
XLogP0.33
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1,2,3-benzoxadiazol-4-yl)phenyl]-(2-nitropiperazin-1-yl)methanone
CID 164578029
(2-methylpiperazin-1-yl)-(4-phenylphenyl)methanone
CID 69401759
phenyl-[2-(triazol-1-yl)piperazin-1-yl]methanone
CID 69152119
sodium 3-[(2R)-2-methylpiperazine-1-carbonyl]benzoate
CID 126837861
(3-nitropiperazin-1-yl)-phenylmethanone
CID 141084089
(2-methylpiperazin-1-yl)-(4-phenoxyphenyl)methanone;hydrochloride
CID 119470393
(3-fluorophenyl)-[(2R)-2-phenylpiperazin-1-yl]methanone
CID 94997806
[(2S)-2-phenylpiperazin-1-yl]-pyridin-3-ylmethanone
CID 94993839
(3-methoxy-4-nitrophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 103866782
(4-benzylsulfonylphenyl)-(2-methylpiperazin-1-yl)methanone
CID 119472214
(3-methoxy-4-nitrophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 103866731
(1-benzoylpiperidin-4-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472389

Frequently Asked Questions

What is the IUPAC name of (2-nitropiperazin-1-yl)-phenylmethanone?
The IUPAC name of (2-nitropiperazin-1-yl)-phenylmethanone (CID 141084094) is (2-nitropiperazin-1-yl)-phenylmethanone.
What is the SMILES notation for (2-nitropiperazin-1-yl)-phenylmethanone?
The canonical SMILES for (2-nitropiperazin-1-yl)-phenylmethanone is O=C(c1ccccc1)N1CCNCC1[N+](=O)[O-].
What is the InChIKey of (2-nitropiperazin-1-yl)-phenylmethanone?
The InChIKey is BOCWTRMBSSUOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c15-11(9-4-2-1-3-5-9)13-7-6-12-8-10(13)14(16)17/h1-5,10,12H,6-8H2.
What are the key properties of (2-nitropiperazin-1-yl)-phenylmethanone?
(2-nitropiperazin-1-yl)-phenylmethanone has a molecular weight of 235.24 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitropiperazin-1-yl)-phenylmethanone is sourced from PubChem (CID 141084094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).