2-[1-(4-nitro-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetic acid

C12H15N3O5 — CID 79615664

IUPAC2-[1-(4-nitro-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)c2cc([N+](=O)[O-])c[nH]2)CC1
InChIInChI=1S/C12H15N3O5/c16-11(17)5-8-1-3-14(4-2-8)12(18)10-6-9(7-13-10)15(19)20/h6-8,13H,1-5H2,(H,16,17)
InChIKeyZGHDAMMDUTXCLO-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.25
Rot. Bonds4

About 2-[1-(4-nitro-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetic acid

2-[1-(4-nitro-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetic acid (PubChem CID 79615664) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-[1-(4-nitro-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-nitro-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetic acid
PubChem CID79615664
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name2-[1-(4-nitro-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)c2cc([N+](=O)[O-])c[nH]2)CC1
InChIInChI=1S/C12H15N3O5/c16-11(17)5-8-1-3-14(4-2-8)12(18)10-6-9(7-13-10)15(19)20/h6-8,13H,1-5H2,(H,16,17)
InChIKeyZGHDAMMDUTXCLO-UHFFFAOYSA-N
XLogP1.25
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-(4-nitro-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(4-nitro-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetic acid (CID 79615664) is 2-[1-(4-nitro-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-nitro-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(4-nitro-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)c2cc([N+](=O)[O-])c[nH]2)CC1.
What is the InChIKey of 2-[1-(4-nitro-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetic acid?
The InChIKey is ZGHDAMMDUTXCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c16-11(17)5-8-1-3-14(4-2-8)12(18)10-6-9(7-13-10)15(19)20/h6-8,13H,1-5H2,(H,16,17).
What are the key properties of 2-[1-(4-nitro-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetic acid?
2-[1-(4-nitro-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetic acid has a molecular weight of 281.27 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-nitro-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 79615664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).