N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-nitro-6-phenylpyridin-2-amine

C17H19N3O4 — CID 133459077

IUPACN-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-nitro-6-phenylpyridin-2-amine
SMILESCC1(CCNc2ccc([N+](=O)[O-])c(-c3ccccc3)n2)OCCO1
InChIInChI=1S/C17H19N3O4/c1-17(23-11-12-24-17)9-10-18-15-8-7-14(20(21)22)16(19-15)13-5-3-2-4-6-13/h2-8H,9-12H2,1H3,(H,18,19)
InChIKeyJAVHLUILSBZROL-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.22
Rot. Bonds6

About N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-nitro-6-phenylpyridin-2-amine

N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-nitro-6-phenylpyridin-2-amine (PubChem CID 133459077) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-nitro-6-phenylpyridin-2-amine.

Molecular Properties

Compound NameN-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-nitro-6-phenylpyridin-2-amine
PubChem CID133459077
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC NameN-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-nitro-6-phenylpyridin-2-amine
SMILESCC1(CCNc2ccc([N+](=O)[O-])c(-c3ccccc3)n2)OCCO1
InChIInChI=1S/C17H19N3O4/c1-17(23-11-12-24-17)9-10-18-15-8-7-14(20(21)22)16(19-15)13-5-3-2-4-6-13/h2-8H,9-12H2,1H3,(H,18,19)
InChIKeyJAVHLUILSBZROL-UHFFFAOYSA-N
XLogP3.22
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-nitro-6-phenylpyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-nitro-6-phenylpyridin-2-amine?
The IUPAC name of N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-nitro-6-phenylpyridin-2-amine (CID 133459077) is N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-nitro-6-phenylpyridin-2-amine.
What is the SMILES notation for N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-nitro-6-phenylpyridin-2-amine?
The canonical SMILES for N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-nitro-6-phenylpyridin-2-amine is CC1(CCNc2ccc([N+](=O)[O-])c(-c3ccccc3)n2)OCCO1.
What is the InChIKey of N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-nitro-6-phenylpyridin-2-amine?
The InChIKey is JAVHLUILSBZROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-17(23-11-12-24-17)9-10-18-15-8-7-14(20(21)22)16(19-15)13-5-3-2-4-6-13/h2-8H,9-12H2,1H3,(H,18,19).
What are the key properties of N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-nitro-6-phenylpyridin-2-amine?
N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-nitro-6-phenylpyridin-2-amine has a molecular weight of 329.36 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-nitro-6-phenylpyridin-2-amine is sourced from PubChem (CID 133459077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).