2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid

C15H18N4O5 — CID 2809570

IUPAC2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C15H18N4O5/c20-14(11-2-3-12(11)15(21)22)18-7-5-17(6-8-18)13-4-1-10(9-16-13)19(23)24/h1,4,9,11-12H,2-3,5-8H2,(H,21,22)
InChIKeyIXMYIVNVIIYNMT-UHFFFAOYSA-N
MW334.33 g/mol
LogP0.75
Rot. Bonds4

About 2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid

2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid (PubChem CID 2809570) has the molecular formula C15H18N4O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is 2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
PubChem CID2809570
Molecular FormulaC15H18N4O5
Molecular Weight334.33 g/mol
Exact Mass334.13
IUPAC Name2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C15H18N4O5/c20-14(11-2-3-12(11)15(21)22)18-7-5-17(6-8-18)13-4-1-10(9-16-13)19(23)24/h1,4,9,11-12H,2-3,5-8H2,(H,21,22)
InChIKeyIXMYIVNVIIYNMT-UHFFFAOYSA-N
XLogP0.75
TPSA116.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.75
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 2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid (CID 2809570) is 2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid is O=C(O)C1CCC1C(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of 2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
The InChIKey is IXMYIVNVIIYNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5/c20-14(11-2-3-12(11)15(21)22)18-7-5-17(6-8-18)13-4-1-10(9-16-13)19(23)24/h1,4,9,11-12H,2-3,5-8H2,(H,21,22).
What are the key properties of 2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid has a molecular weight of 334.33 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 2809570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).