2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetic acid

C13H17N3O4 — CID 68684236

IUPAC2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetic acid
SMILESCc1cc([N+](=O)[O-])cnc1N1CCC(CC(=O)O)CC1
InChIInChI=1S/C13H17N3O4/c1-9-6-11(16(19)20)8-14-13(9)15-4-2-10(3-5-15)7-12(17)18/h6,8,10H,2-5,7H2,1H3,(H,17,18)
InChIKeyIQIQWTLWJYMMKB-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.99
Rot. Bonds4

About 2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetic acid

2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetic acid (PubChem CID 68684236) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetic acid
PubChem CID68684236
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetic acid
SMILESCc1cc([N+](=O)[O-])cnc1N1CCC(CC(=O)O)CC1
InChIInChI=1S/C13H17N3O4/c1-9-6-11(16(19)20)8-14-13(9)15-4-2-10(3-5-15)7-12(17)18/h6,8,10H,2-5,7H2,1H3,(H,17,18)
InChIKeyIQIQWTLWJYMMKB-UHFFFAOYSA-N
XLogP1.99
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.99
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetic acid (CID 68684236) is 2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetic acid is Cc1cc([N+](=O)[O-])cnc1N1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetic acid?
The InChIKey is IQIQWTLWJYMMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-9-6-11(16(19)20)8-14-13(9)15-4-2-10(3-5-15)7-12(17)18/h6,8,10H,2-5,7H2,1H3,(H,17,18).
What are the key properties of 2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetic acid?
2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetic acid has a molecular weight of 279.30 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 68684236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).