1-[4-(3-amino-2,6-dimethyl-5-nitro-4-pyridinyl)phenyl]ethanone

C15H15N3O3 — CID 169087250

IUPAC1-[4-(3-amino-2,6-dimethyl-5-nitro-4-pyridinyl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2c(N)c(C)nc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15N3O3/c1-8-14(16)13(15(18(20)21)9(2)17-8)12-6-4-11(5-7-12)10(3)19/h4-7H,16H2,1-3H3
InChIKeyHAWJAZBQVXCVLK-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.06
Rot. Bonds3

About 1-[4-(3-amino-2,6-dimethyl-5-nitro-4-pyridinyl)phenyl]ethanone

1-[4-(3-amino-2,6-dimethyl-5-nitro-4-pyridinyl)phenyl]ethanone (PubChem CID 169087250) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 1-[4-(3-amino-2,6-dimethyl-5-nitro-4-pyridinyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-amino-2,6-dimethyl-5-nitro-4-pyridinyl)phenyl]ethanone
PubChem CID169087250
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name1-[4-(3-amino-2,6-dimethyl-5-nitro-4-pyridinyl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2c(N)c(C)nc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15N3O3/c1-8-14(16)13(15(18(20)21)9(2)17-8)12-6-4-11(5-7-12)10(3)19/h4-7H,16H2,1-3H3
InChIKeyHAWJAZBQVXCVLK-UHFFFAOYSA-N
XLogP3.06
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.06
H-Bond Donors ≤ 51
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'}

Analyze 1-[4-(3-amino-2,6-dimethyl-5-nitro-4-pyridinyl)phenyl]ethanone 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 1-[4-(3-amino-2,6-dimethyl-5-nitro-4-pyridinyl)phenyl]ethanone?
The IUPAC name of 1-[4-(3-amino-2,6-dimethyl-5-nitro-4-pyridinyl)phenyl]ethanone (CID 169087250) is 1-[4-(3-amino-2,6-dimethyl-5-nitro-4-pyridinyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(3-amino-2,6-dimethyl-5-nitro-4-pyridinyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(3-amino-2,6-dimethyl-5-nitro-4-pyridinyl)phenyl]ethanone is CC(=O)c1ccc(-c2c(N)c(C)nc(C)c2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-(3-amino-2,6-dimethyl-5-nitro-4-pyridinyl)phenyl]ethanone?
The InChIKey is HAWJAZBQVXCVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-8-14(16)13(15(18(20)21)9(2)17-8)12-6-4-11(5-7-12)10(3)19/h4-7H,16H2,1-3H3.
What are the key properties of 1-[4-(3-amino-2,6-dimethyl-5-nitro-4-pyridinyl)phenyl]ethanone?
1-[4-(3-amino-2,6-dimethyl-5-nitro-4-pyridinyl)phenyl]ethanone has a molecular weight of 285.30 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-2,6-dimethyl-5-nitro-4-pyridinyl)phenyl]ethanone is sourced from PubChem (CID 169087250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).