(2-nitrophenyl)-piperazin-1-ylmethanone;piperazine

C15H23N5O3 — CID 174837455

IUPAC(2-nitrophenyl)-piperazin-1-ylmethanone;piperazine
SMILESC1CNCCN1.O=C(c1ccccc1[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C11H13N3O3.C4H10N2/c15-11(13-7-5-12-6-8-13)9-3-1-2-4-10(9)14(16)17;1-2-6-4-3-5-1/h1-4,12H,5-8H2;5-6H,1-4H2
InChIKeyIGOIBSMOBVDJNQ-UHFFFAOYSA-N
MW321.38 g/mol
LogP-0.18
Rot. Bonds2

About (2-nitrophenyl)-piperazin-1-ylmethanone;piperazine

(2-nitrophenyl)-piperazin-1-ylmethanone;piperazine (PubChem CID 174837455) has the molecular formula C15H23N5O3 and a molecular weight of 321.38 g/mol. Its IUPAC name is (2-nitrophenyl)-piperazin-1-ylmethanone;piperazine.

Molecular Properties

Compound Name(2-nitrophenyl)-piperazin-1-ylmethanone;piperazine
PubChem CID174837455
Molecular FormulaC15H23N5O3
Molecular Weight321.38 g/mol
Exact Mass321.18
IUPAC Name(2-nitrophenyl)-piperazin-1-ylmethanone;piperazine
SMILESC1CNCCN1.O=C(c1ccccc1[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C11H13N3O3.C4H10N2/c15-11(13-7-5-12-6-8-13)9-3-1-2-4-10(9)14(16)17;1-2-6-4-3-5-1/h1-4,12H,5-8H2;5-6H,1-4H2
InChIKeyIGOIBSMOBVDJNQ-UHFFFAOYSA-N
XLogP-0.18
TPSA99.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

1-(2-nitrobenzoyl)piperidin-4-one
CID 24694101
(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone
CID 119415708
(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119415707
(5-chloro-2-nitrophenyl)-piperazin-1-ylmethanone
CID 43088523
(3,3-dimethylpiperazin-1-yl)-(2-nitrophenyl)methanone
CID 82993428
(4-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400657
(4-hydroxyiminopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 24697162
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone
CID 81485768
[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-nitrophenyl)methanone
CID 72697627
benzene;2-nitrobenzoic acid
CID 19891435
(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride
CID 171150760

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)-piperazin-1-ylmethanone;piperazine?
The IUPAC name of (2-nitrophenyl)-piperazin-1-ylmethanone;piperazine (CID 174837455) is (2-nitrophenyl)-piperazin-1-ylmethanone;piperazine.
What is the SMILES notation for (2-nitrophenyl)-piperazin-1-ylmethanone;piperazine?
The canonical SMILES for (2-nitrophenyl)-piperazin-1-ylmethanone;piperazine is C1CNCCN1.O=C(c1ccccc1[N+](=O)[O-])N1CCNCC1.
What is the InChIKey of (2-nitrophenyl)-piperazin-1-ylmethanone;piperazine?
The InChIKey is IGOIBSMOBVDJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3.C4H10N2/c15-11(13-7-5-12-6-8-13)9-3-1-2-4-10(9)14(16)17;1-2-6-4-3-5-1/h1-4,12H,5-8H2;5-6H,1-4H2.
What are the key properties of (2-nitrophenyl)-piperazin-1-ylmethanone;piperazine?
(2-nitrophenyl)-piperazin-1-ylmethanone;piperazine has a molecular weight of 321.38 g/mol, XLogP of -0.18, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)-piperazin-1-ylmethanone;piperazine is sourced from PubChem (CID 174837455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).