4-methylpyridin-1-ium-2-amine;4-nitrophenolate

C12H13N3O3 — CID 171934115

IUPAC4-methylpyridin-1-ium-2-amine;4-nitrophenolate
SMILESCc1cc[nH+]c(N)c1.O=[N+]([O-])c1ccc([O-])cc1
InChIInChI=1S/C6H8N2.C6H5NO3/c1-5-2-3-8-6(7)4-5;8-6-3-1-5(2-4-6)7(9)10/h2-4H,1H3,(H2,7,8);1-4,8H
InChIKeyPXFCXKMAPYRTTA-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.06
Rot. Bonds1

About 4-methylpyridin-1-ium-2-amine;4-nitrophenolate

4-methylpyridin-1-ium-2-amine;4-nitrophenolate (PubChem CID 171934115) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 4-methylpyridin-1-ium-2-amine;4-nitrophenolate.

Molecular Properties

Compound Name4-methylpyridin-1-ium-2-amine;4-nitrophenolate
PubChem CID171934115
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name4-methylpyridin-1-ium-2-amine;4-nitrophenolate
SMILESCc1cc[nH+]c(N)c1.O=[N+]([O-])c1ccc([O-])cc1
InChIInChI=1S/C6H8N2.C6H5NO3/c1-5-2-3-8-6(7)4-5;8-6-3-1-5(2-4-6)7(9)10/h2-4H,1H3,(H2,7,8);1-4,8H
InChIKeyPXFCXKMAPYRTTA-UHFFFAOYSA-N
XLogP1.06
TPSA106.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.06
H-Bond Donors ≤ 51
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 4-methylpyridin-1-ium-2-amine;4-nitrophenolate?
The IUPAC name of 4-methylpyridin-1-ium-2-amine;4-nitrophenolate (CID 171934115) is 4-methylpyridin-1-ium-2-amine;4-nitrophenolate.
What is the SMILES notation for 4-methylpyridin-1-ium-2-amine;4-nitrophenolate?
The canonical SMILES for 4-methylpyridin-1-ium-2-amine;4-nitrophenolate is Cc1cc[nH+]c(N)c1.O=[N+]([O-])c1ccc([O-])cc1.
What is the InChIKey of 4-methylpyridin-1-ium-2-amine;4-nitrophenolate?
The InChIKey is PXFCXKMAPYRTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2.C6H5NO3/c1-5-2-3-8-6(7)4-5;8-6-3-1-5(2-4-6)7(9)10/h2-4H,1H3,(H2,7,8);1-4,8H.
What are the key properties of 4-methylpyridin-1-ium-2-amine;4-nitrophenolate?
4-methylpyridin-1-ium-2-amine;4-nitrophenolate has a molecular weight of 247.25 g/mol, XLogP of 1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpyridin-1-ium-2-amine;4-nitrophenolate is sourced from PubChem (CID 171934115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).