4-(6-nitroquinoxalin-2-yl)piperazine-2-carboxylic acid

C13H13N5O4 — CID 71649706

IUPAC4-(6-nitroquinoxalin-2-yl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(c2cnc3cc([N+](=O)[O-])ccc3n2)CCN1
InChIInChI=1S/C13H13N5O4/c19-13(20)11-7-17(4-3-14-11)12-6-15-10-5-8(18(21)22)1-2-9(10)16-12/h1-2,5-6,11,14H,3-4,7H2,(H,19,20)
InChIKeyYBGDRQDFKINYEU-UHFFFAOYSA-N
MW303.28 g/mol
LogP0.40
Rot. Bonds3

About 4-(6-nitroquinoxalin-2-yl)piperazine-2-carboxylic acid

4-(6-nitroquinoxalin-2-yl)piperazine-2-carboxylic acid (PubChem CID 71649706) has the molecular formula C13H13N5O4 and a molecular weight of 303.28 g/mol. Its IUPAC name is 4-(6-nitroquinoxalin-2-yl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(6-nitroquinoxalin-2-yl)piperazine-2-carboxylic acid
PubChem CID71649706
Molecular FormulaC13H13N5O4
Molecular Weight303.28 g/mol
Exact Mass303.10
IUPAC Name4-(6-nitroquinoxalin-2-yl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(c2cnc3cc([N+](=O)[O-])ccc3n2)CCN1
InChIInChI=1S/C13H13N5O4/c19-13(20)11-7-17(4-3-14-11)12-6-15-10-5-8(18(21)22)1-2-9(10)16-12/h1-2,5-6,11,14H,3-4,7H2,(H,19,20)
InChIKeyYBGDRQDFKINYEU-UHFFFAOYSA-N
XLogP0.40
TPSA121.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(2S)-4-(5-nitro-1,3-benzothiazol-2-yl)piperazine-2-carboxylic acid
CID 97169322
1-(6-nitroquinoxalin-2-yl)piperidin-3-amine;hydrochloride
CID 71644205
[1-(6-nitroquinoxalin-2-yl)piperidin-4-yl]methanol
CID 71650059
tert-butyl N-methyl-N-[1-(6-nitroquinoxalin-2-yl)piperidin-3-yl]carbamate
CID 71647015
6-nitro-2,3-di(piperazin-1-yl)quinoxaline
CID 5009613
4-pyridin-2-ylpiperazine-2-carboxylic acid
CID 44607823
1-(6-nitroquinolin-2-yl)piperidine-3-carboxylic acid
CID 120964801
5-nitro-N-(1-quinoxalin-2-ylpyrrolidin-3-yl)pyridin-2-amine
CID 75431452
(3S)-1-(6-nitroquinolin-2-yl)piperidin-3-ol
CID 107225336
4-(6-methyl-2-phenylpyrimidin-4-yl)piperazine-2-carboxylic acid
CID 56867245
4-(6-morpholin-4-ylpyrimidin-4-yl)piperazine-2-carboxylic acid
CID 56877905
4-(3-hydroxy-2-pyridinyl)piperazine-2-carboxylic acid
CID 71649700

Frequently Asked Questions

What is the IUPAC name of 4-(6-nitroquinoxalin-2-yl)piperazine-2-carboxylic acid?
The IUPAC name of 4-(6-nitroquinoxalin-2-yl)piperazine-2-carboxylic acid (CID 71649706) is 4-(6-nitroquinoxalin-2-yl)piperazine-2-carboxylic acid.
What is the SMILES notation for 4-(6-nitroquinoxalin-2-yl)piperazine-2-carboxylic acid?
The canonical SMILES for 4-(6-nitroquinoxalin-2-yl)piperazine-2-carboxylic acid is O=C(O)C1CN(c2cnc3cc([N+](=O)[O-])ccc3n2)CCN1.
What is the InChIKey of 4-(6-nitroquinoxalin-2-yl)piperazine-2-carboxylic acid?
The InChIKey is YBGDRQDFKINYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O4/c19-13(20)11-7-17(4-3-14-11)12-6-15-10-5-8(18(21)22)1-2-9(10)16-12/h1-2,5-6,11,14H,3-4,7H2,(H,19,20).
What are the key properties of 4-(6-nitroquinoxalin-2-yl)piperazine-2-carboxylic acid?
4-(6-nitroquinoxalin-2-yl)piperazine-2-carboxylic acid has a molecular weight of 303.28 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-nitroquinoxalin-2-yl)piperazine-2-carboxylic acid is sourced from PubChem (CID 71649706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).