2-[(6-methyl-5-nitro-2-pyridinyl)amino]heptan-1-ol

C13H21N3O3 — CID 11414479

IUPAC2-[(6-methyl-5-nitro-2-pyridinyl)amino]heptan-1-ol
SMILESCCCCCC(CO)Nc1ccc([N+](=O)[O-])c(C)n1
InChIInChI=1S/C13H21N3O3/c1-3-4-5-6-11(9-17)15-13-8-7-12(16(18)19)10(2)14-13/h7-8,11,17H,3-6,9H2,1-2H3,(H,14,15)
InChIKeyXCXLFMJMYHDIPI-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.65
Rot. Bonds8

About 2-[(6-methyl-5-nitro-2-pyridinyl)amino]heptan-1-ol

2-[(6-methyl-5-nitro-2-pyridinyl)amino]heptan-1-ol (PubChem CID 11414479) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[(6-methyl-5-nitro-2-pyridinyl)amino]heptan-1-ol.

Molecular Properties

Compound Name2-[(6-methyl-5-nitro-2-pyridinyl)amino]heptan-1-ol
PubChem CID11414479
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-[(6-methyl-5-nitro-2-pyridinyl)amino]heptan-1-ol
SMILESCCCCCC(CO)Nc1ccc([N+](=O)[O-])c(C)n1
InChIInChI=1S/C13H21N3O3/c1-3-4-5-6-11(9-17)15-13-8-7-12(16(18)19)10(2)14-13/h7-8,11,17H,3-6,9H2,1-2H3,(H,14,15)
InChIKeyXCXLFMJMYHDIPI-UHFFFAOYSA-N
XLogP2.65
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(6-methyl-5-nitro-2-pyridinyl)amino]heptan-1-ol?
The IUPAC name of 2-[(6-methyl-5-nitro-2-pyridinyl)amino]heptan-1-ol (CID 11414479) is 2-[(6-methyl-5-nitro-2-pyridinyl)amino]heptan-1-ol.
What is the SMILES notation for 2-[(6-methyl-5-nitro-2-pyridinyl)amino]heptan-1-ol?
The canonical SMILES for 2-[(6-methyl-5-nitro-2-pyridinyl)amino]heptan-1-ol is CCCCCC(CO)Nc1ccc([N+](=O)[O-])c(C)n1.
What is the InChIKey of 2-[(6-methyl-5-nitro-2-pyridinyl)amino]heptan-1-ol?
The InChIKey is XCXLFMJMYHDIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-3-4-5-6-11(9-17)15-13-8-7-12(16(18)19)10(2)14-13/h7-8,11,17H,3-6,9H2,1-2H3,(H,14,15).
What are the key properties of 2-[(6-methyl-5-nitro-2-pyridinyl)amino]heptan-1-ol?
2-[(6-methyl-5-nitro-2-pyridinyl)amino]heptan-1-ol has a molecular weight of 267.33 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-5-nitro-2-pyridinyl)amino]heptan-1-ol is sourced from PubChem (CID 11414479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).