(3S)-3-methyl-1-(2-nitro-3-pyridinyl)piperazine

C10H14N4O2 — CID 104977460

IUPAC(3S)-3-methyl-1-(2-nitro-3-pyridinyl)piperazine
SMILESC[C@H]1CN(c2cccnc2[N+](=O)[O-])CCN1
InChIInChI=1S/C10H14N4O2/c1-8-7-13(6-5-11-8)9-3-2-4-12-10(9)14(15)16/h2-4,8,11H,5-7H2,1H3/t8-/m0/s1
InChIKeyKWHHEOOIRRZCPE-QMMMGPOBSA-N
MW222.25 g/mol
LogP0.79
Rot. Bonds2

About (3S)-3-methyl-1-(2-nitro-3-pyridinyl)piperazine

(3S)-3-methyl-1-(2-nitro-3-pyridinyl)piperazine (PubChem CID 104977460) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is (3S)-3-methyl-1-(2-nitro-3-pyridinyl)piperazine.

Molecular Properties

Compound Name(3S)-3-methyl-1-(2-nitro-3-pyridinyl)piperazine
PubChem CID104977460
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name(3S)-3-methyl-1-(2-nitro-3-pyridinyl)piperazine
SMILESC[C@H]1CN(c2cccnc2[N+](=O)[O-])CCN1
InChIInChI=1S/C10H14N4O2/c1-8-7-13(6-5-11-8)9-3-2-4-12-10(9)14(15)16/h2-4,8,11H,5-7H2,1H3/t8-/m0/s1
InChIKeyKWHHEOOIRRZCPE-QMMMGPOBSA-N
XLogP0.79
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 50.79
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

5-(3-methylpiperazin-1-yl)-8-nitroquinoline
CID 62479803
4-methyl-1-(2-nitro-3-pyridinyl)piperidin-3-amine
CID 104540859
4-[(3R)-3-methylpiperazin-1-yl]-8-nitroquinoline
CID 104976042
[4-methyl-1-(2-nitro-3-pyridinyl)piperidin-3-yl]methanamine
CID 114961656
N,N-dimethyl-1-(2-nitro-3-pyridinyl)piperidin-4-amine
CID 86811030
(3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine
CID 104976022
3-methyl-1-(2-methyl-3-nitrophenyl)piperazine
CID 63076044
3-(2-nitro-3-pyridinyl)-1,3-thiazolidine
CID 86811028
(3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine
CID 104977584
(3R)-3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine
CID 94450680
1-[1-(2-nitro-3-pyridinyl)piperidin-4-yl]ethanamine
CID 104540847
(3R)-1-(3-ethoxy-2-nitrophenyl)-3-methylpiperazine
CID 104976212

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-(2-nitro-3-pyridinyl)piperazine?
The IUPAC name of (3S)-3-methyl-1-(2-nitro-3-pyridinyl)piperazine (CID 104977460) is (3S)-3-methyl-1-(2-nitro-3-pyridinyl)piperazine.
What is the SMILES notation for (3S)-3-methyl-1-(2-nitro-3-pyridinyl)piperazine?
The canonical SMILES for (3S)-3-methyl-1-(2-nitro-3-pyridinyl)piperazine is C[C@H]1CN(c2cccnc2[N+](=O)[O-])CCN1.
What is the InChIKey of (3S)-3-methyl-1-(2-nitro-3-pyridinyl)piperazine?
The InChIKey is KWHHEOOIRRZCPE-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-8-7-13(6-5-11-8)9-3-2-4-12-10(9)14(15)16/h2-4,8,11H,5-7H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-3-methyl-1-(2-nitro-3-pyridinyl)piperazine?
(3S)-3-methyl-1-(2-nitro-3-pyridinyl)piperazine has a molecular weight of 222.25 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-(2-nitro-3-pyridinyl)piperazine is sourced from PubChem (CID 104977460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).