3-[(6-methyl-5-nitro-2-pyridinyl)amino]prop-1-en-2-ol

C9H11N3O3 — CID 89293179

IUPAC3-[(6-methyl-5-nitro-2-pyridinyl)amino]prop-1-en-2-ol
SMILESC=C(O)CNc1ccc([N+](=O)[O-])c(C)n1
InChIInChI=1S/C9H11N3O3/c1-6(13)5-10-9-4-3-8(12(14)15)7(2)11-9/h3-4,13H,1,5H2,2H3,(H,10,11)
InChIKeyIBAXGSUNGUVECP-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.78
Rot. Bonds4

About 3-[(6-methyl-5-nitro-2-pyridinyl)amino]prop-1-en-2-ol

3-[(6-methyl-5-nitro-2-pyridinyl)amino]prop-1-en-2-ol (PubChem CID 89293179) has the molecular formula C9H11N3O3 and a molecular weight of 209.20 g/mol. Its IUPAC name is 3-[(6-methyl-5-nitro-2-pyridinyl)amino]prop-1-en-2-ol.

Molecular Properties

Compound Name3-[(6-methyl-5-nitro-2-pyridinyl)amino]prop-1-en-2-ol
PubChem CID89293179
Molecular FormulaC9H11N3O3
Molecular Weight209.20 g/mol
Exact Mass209.08
IUPAC Name3-[(6-methyl-5-nitro-2-pyridinyl)amino]prop-1-en-2-ol
SMILESC=C(O)CNc1ccc([N+](=O)[O-])c(C)n1
InChIInChI=1S/C9H11N3O3/c1-6(13)5-10-9-4-3-8(12(14)15)7(2)11-9/h3-4,13H,1,5H2,2H3,(H,10,11)
InChIKeyIBAXGSUNGUVECP-UHFFFAOYSA-N
XLogP1.78
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 3-[(6-methyl-5-nitro-2-pyridinyl)amino]prop-1-en-2-ol?
The IUPAC name of 3-[(6-methyl-5-nitro-2-pyridinyl)amino]prop-1-en-2-ol (CID 89293179) is 3-[(6-methyl-5-nitro-2-pyridinyl)amino]prop-1-en-2-ol.
What is the SMILES notation for 3-[(6-methyl-5-nitro-2-pyridinyl)amino]prop-1-en-2-ol?
The canonical SMILES for 3-[(6-methyl-5-nitro-2-pyridinyl)amino]prop-1-en-2-ol is C=C(O)CNc1ccc([N+](=O)[O-])c(C)n1.
What is the InChIKey of 3-[(6-methyl-5-nitro-2-pyridinyl)amino]prop-1-en-2-ol?
The InChIKey is IBAXGSUNGUVECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3/c1-6(13)5-10-9-4-3-8(12(14)15)7(2)11-9/h3-4,13H,1,5H2,2H3,(H,10,11).
What are the key properties of 3-[(6-methyl-5-nitro-2-pyridinyl)amino]prop-1-en-2-ol?
3-[(6-methyl-5-nitro-2-pyridinyl)amino]prop-1-en-2-ol has a molecular weight of 209.20 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-5-nitro-2-pyridinyl)amino]prop-1-en-2-ol is sourced from PubChem (CID 89293179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).