3-(3-methyl-5-nitro-2-pyridinyl)prop-2-yn-1-ol

C9H8N2O3 — CID 169485280

IUPAC3-(3-methyl-5-nitro-2-pyridinyl)prop-2-yn-1-ol
SMILESCc1cc([N+](=O)[O-])cnc1C#CCO
InChIInChI=1S/C9H8N2O3/c1-7-5-8(11(13)14)6-10-9(7)3-2-4-12/h5-6,12H,4H2,1H3
InChIKeyIVLCLYJINPJXGX-UHFFFAOYSA-N
MW192.17 g/mol
LogP0.64
Rot. Bonds1

About 3-(3-methyl-5-nitro-2-pyridinyl)prop-2-yn-1-ol

3-(3-methyl-5-nitro-2-pyridinyl)prop-2-yn-1-ol (PubChem CID 169485280) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 3-(3-methyl-5-nitro-2-pyridinyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(3-methyl-5-nitro-2-pyridinyl)prop-2-yn-1-ol
PubChem CID169485280
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name3-(3-methyl-5-nitro-2-pyridinyl)prop-2-yn-1-ol
SMILESCc1cc([N+](=O)[O-])cnc1C#CCO
InChIInChI=1S/C9H8N2O3/c1-7-5-8(11(13)14)6-10-9(7)3-2-4-12/h5-6,12H,4H2,1H3
InChIKeyIVLCLYJINPJXGX-UHFFFAOYSA-N
XLogP0.64
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 50.64
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(3-methyl-5-nitro-2-pyridinyl)prop-2-yn-1-ol with MolForge

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

Launch Full Analysis

Related Compounds

2-methyl-2-[(3-methyl-5-nitro-2-pyridinyl)amino]propan-1-ol
CID 62476852
3-hydroxy-5-nitropyridine-2-carbonitrile
CID 130776817
2-[(3-methyl-5-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid
CID 79275185
2-(3-methyl-5-nitro-2-pyridinyl)butanoic acid
CID 104572156
2-[(3-methyl-5-nitro-2-pyridinyl)oxy]ethanamine
CID 62476059
1-(3-methyl-5-nitro-2-pyridinyl)pyrrolidine-3,4-diol
CID 106673378
ethyl 4-(2-methyl-5-nitro-3-pyridinyl)but-3-ynoate
CID 170471614
2-[(3-methyl-5-nitro-2-pyridinyl)-pentan-3-ylamino]ethanol
CID 62476555
2-[cyclobutyl-(3-methyl-5-nitro-2-pyridinyl)amino]ethanol
CID 102869000
3-(4-amino-3-methyl-5-nitrophenyl)prop-2-yn-1-ol
CID 169485471
2-methyl-5-[(3-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 103858510
3-methyl-5-nitro-2-(2-phenylphenyl)pyridine
CID 86690158

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-5-nitro-2-pyridinyl)prop-2-yn-1-ol?
The IUPAC name of 3-(3-methyl-5-nitro-2-pyridinyl)prop-2-yn-1-ol (CID 169485280) is 3-(3-methyl-5-nitro-2-pyridinyl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(3-methyl-5-nitro-2-pyridinyl)prop-2-yn-1-ol?
The canonical SMILES for 3-(3-methyl-5-nitro-2-pyridinyl)prop-2-yn-1-ol is Cc1cc([N+](=O)[O-])cnc1C#CCO.
What is the InChIKey of 3-(3-methyl-5-nitro-2-pyridinyl)prop-2-yn-1-ol?
The InChIKey is IVLCLYJINPJXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c1-7-5-8(11(13)14)6-10-9(7)3-2-4-12/h5-6,12H,4H2,1H3.
What are the key properties of 3-(3-methyl-5-nitro-2-pyridinyl)prop-2-yn-1-ol?
3-(3-methyl-5-nitro-2-pyridinyl)prop-2-yn-1-ol has a molecular weight of 192.17 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-5-nitro-2-pyridinyl)prop-2-yn-1-ol is sourced from PubChem (CID 169485280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).