5-nitro-6-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid

C13H18N4O4 — CID 81442240

IUPAC5-nitro-6-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid
SMILESCC(C)N1CCN(c2ncc(C(=O)O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18N4O4/c1-9(2)15-3-5-16(6-4-15)12-11(17(20)21)7-10(8-14-12)13(18)19/h7-9H,3-6H2,1-2H3,(H,18,19)
InChIKeyZDZXNWOOYGHHIW-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.22
Rot. Bonds4

About 5-nitro-6-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid

5-nitro-6-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid (PubChem CID 81442240) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 5-nitro-6-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-nitro-6-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid
PubChem CID81442240
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name5-nitro-6-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid
SMILESCC(C)N1CCN(c2ncc(C(=O)O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18N4O4/c1-9(2)15-3-5-16(6-4-15)12-11(17(20)21)7-10(8-14-12)13(18)19/h7-9H,3-6H2,1-2H3,(H,18,19)
InChIKeyZDZXNWOOYGHHIW-UHFFFAOYSA-N
XLogP1.22
TPSA99.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.22
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid?
The IUPAC name of 5-nitro-6-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid (CID 81442240) is 5-nitro-6-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-nitro-6-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-nitro-6-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid is CC(C)N1CCN(c2ncc(C(=O)O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 5-nitro-6-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid?
The InChIKey is ZDZXNWOOYGHHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-9(2)15-3-5-16(6-4-15)12-11(17(20)21)7-10(8-14-12)13(18)19/h7-9H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 5-nitro-6-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid?
5-nitro-6-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 81442240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).