2,5-dimethyl-4-(3-nitro-4-pyridinyl)piperazine-1-carboxylic acid

C12H16N4O4 — CID 70981666

IUPAC2,5-dimethyl-4-(3-nitro-4-pyridinyl)piperazine-1-carboxylic acid
SMILESCC1CN(c2ccncc2[N+](=O)[O-])C(C)CN1C(=O)O
InChIInChI=1S/C12H16N4O4/c1-8-7-15(12(17)18)9(2)6-14(8)10-3-4-13-5-11(10)16(19)20/h3-5,8-9H,6-7H2,1-2H3,(H,17,18)
InChIKeyOBWMKRZNMCAJAG-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.57
Rot. Bonds2

About 2,5-dimethyl-4-(3-nitro-4-pyridinyl)piperazine-1-carboxylic acid

2,5-dimethyl-4-(3-nitro-4-pyridinyl)piperazine-1-carboxylic acid (PubChem CID 70981666) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2,5-dimethyl-4-(3-nitro-4-pyridinyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-4-(3-nitro-4-pyridinyl)piperazine-1-carboxylic acid
PubChem CID70981666
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name2,5-dimethyl-4-(3-nitro-4-pyridinyl)piperazine-1-carboxylic acid
SMILESCC1CN(c2ccncc2[N+](=O)[O-])C(C)CN1C(=O)O
InChIInChI=1S/C12H16N4O4/c1-8-7-15(12(17)18)9(2)6-14(8)10-3-4-13-5-11(10)16(19)20/h3-5,8-9H,6-7H2,1-2H3,(H,17,18)
InChIKeyOBWMKRZNMCAJAG-UHFFFAOYSA-N
XLogP1.57
TPSA99.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.57
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

4-(3-isothiocyanato-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid
CID 89157784
(2R,5R)-2,5-dimethyl-4-(5-nitro-2-pyridinyl)piperazine-1-carboxylic acid
CID 170155915
1-(3-nitro-4-pyridinyl)pyrrolidine-2-carboxylic acid
CID 43114072
(2R,5S)-4-(6-methoxy-3-nitro-2-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid
CID 170154877
1-(3-nitro-4-pyridinyl)piperidine-2-carboxylic acid
CID 43114074
2-[4-(3-nitro-4-pyridinyl)thiomorpholin-3-yl]acetic acid
CID 66444709
2-methyl-2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid
CID 83199130
[(3R,4R,5S)-4-hydroxy-4,5-dimethyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 141444602
2-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]oxyacetic acid
CID 63904871
[1-(3-nitro-4-pyridinyl)piperidin-2-yl]methanol
CID 61146528
(2R,5R)-2,5-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylic acid
CID 174238710
[1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 69046948

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(3-nitro-4-pyridinyl)piperazine-1-carboxylic acid?
The IUPAC name of 2,5-dimethyl-4-(3-nitro-4-pyridinyl)piperazine-1-carboxylic acid (CID 70981666) is 2,5-dimethyl-4-(3-nitro-4-pyridinyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-4-(3-nitro-4-pyridinyl)piperazine-1-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-4-(3-nitro-4-pyridinyl)piperazine-1-carboxylic acid is CC1CN(c2ccncc2[N+](=O)[O-])C(C)CN1C(=O)O.
What is the InChIKey of 2,5-dimethyl-4-(3-nitro-4-pyridinyl)piperazine-1-carboxylic acid?
The InChIKey is OBWMKRZNMCAJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-8-7-15(12(17)18)9(2)6-14(8)10-3-4-13-5-11(10)16(19)20/h3-5,8-9H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 2,5-dimethyl-4-(3-nitro-4-pyridinyl)piperazine-1-carboxylic acid?
2,5-dimethyl-4-(3-nitro-4-pyridinyl)piperazine-1-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(3-nitro-4-pyridinyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 70981666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).