2-methyl-6-[(6-nitro-3-pyridinyl)amino]heptanoic acid

C13H19N3O4 — CID 65289531

IUPAC2-methyl-6-[(6-nitro-3-pyridinyl)amino]heptanoic acid
SMILESCC(CCCC(C)C(=O)O)Nc1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C13H19N3O4/c1-9(13(17)18)4-3-5-10(2)15-11-6-7-12(14-8-11)16(19)20/h6-10,15H,3-5H2,1-2H3,(H,17,18)
InChIKeyAVBWMRSWNPJUMC-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.68
Rot. Bonds8

About 2-methyl-6-[(6-nitro-3-pyridinyl)amino]heptanoic acid

2-methyl-6-[(6-nitro-3-pyridinyl)amino]heptanoic acid (PubChem CID 65289531) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-methyl-6-[(6-nitro-3-pyridinyl)amino]heptanoic acid.

Molecular Properties

Compound Name2-methyl-6-[(6-nitro-3-pyridinyl)amino]heptanoic acid
PubChem CID65289531
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name2-methyl-6-[(6-nitro-3-pyridinyl)amino]heptanoic acid
SMILESCC(CCCC(C)C(=O)O)Nc1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C13H19N3O4/c1-9(13(17)18)4-3-5-10(2)15-11-6-7-12(14-8-11)16(19)20/h6-10,15H,3-5H2,1-2H3,(H,17,18)
InChIKeyAVBWMRSWNPJUMC-UHFFFAOYSA-N
XLogP2.68
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.68
H-Bond Donors ≤ 52
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-methyl-6-[(6-nitro-3-pyridinyl)amino]heptanoic acid?
The IUPAC name of 2-methyl-6-[(6-nitro-3-pyridinyl)amino]heptanoic acid (CID 65289531) is 2-methyl-6-[(6-nitro-3-pyridinyl)amino]heptanoic acid.
What is the SMILES notation for 2-methyl-6-[(6-nitro-3-pyridinyl)amino]heptanoic acid?
The canonical SMILES for 2-methyl-6-[(6-nitro-3-pyridinyl)amino]heptanoic acid is CC(CCCC(C)C(=O)O)Nc1ccc([N+](=O)[O-])nc1.
What is the InChIKey of 2-methyl-6-[(6-nitro-3-pyridinyl)amino]heptanoic acid?
The InChIKey is AVBWMRSWNPJUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-9(13(17)18)4-3-5-10(2)15-11-6-7-12(14-8-11)16(19)20/h6-10,15H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-6-[(6-nitro-3-pyridinyl)amino]heptanoic acid?
2-methyl-6-[(6-nitro-3-pyridinyl)amino]heptanoic acid has a molecular weight of 281.31 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(6-nitro-3-pyridinyl)amino]heptanoic acid is sourced from PubChem (CID 65289531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).