azane;2-methyl-5-nitropyridine;penta-2,4-diynoic acid

C11H14N4O4 — CID 162052740

IUPACazane;2-methyl-5-nitropyridine;penta-2,4-diynoic acid
SMILESC#CC#CC(=O)O.Cc1ccc([N+](=O)[O-])cn1.N.N
InChIInChI=1S/C6H6N2O2.C5H2O2.2H3N/c1-5-2-3-6(4-7-5)8(9)10;1-2-3-4-5(6)7;;/h2-4H,1H3;1H,(H,6,7);2*1H3
InChIKeyDVGRJORWJLKYHS-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.33
Rot. Bonds1

About azane;2-methyl-5-nitropyridine;penta-2,4-diynoic acid

azane;2-methyl-5-nitropyridine;penta-2,4-diynoic acid (PubChem CID 162052740) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is azane;2-methyl-5-nitropyridine;penta-2,4-diynoic acid.

Molecular Properties

Compound Nameazane;2-methyl-5-nitropyridine;penta-2,4-diynoic acid
PubChem CID162052740
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Nameazane;2-methyl-5-nitropyridine;penta-2,4-diynoic acid
SMILESC#CC#CC(=O)O.Cc1ccc([N+](=O)[O-])cn1.N.N
InChIInChI=1S/C6H6N2O2.C5H2O2.2H3N/c1-5-2-3-6(4-7-5)8(9)10;1-2-3-4-5(6)7;;/h2-4H,1H3;1H,(H,6,7);2*1H3
InChIKeyDVGRJORWJLKYHS-UHFFFAOYSA-N
XLogP1.33
TPSA163.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.33
H-Bond Donors ≤ 53
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;2-methyl-5-nitropyridine
CID 123657002
2-(6-methyl-3-pyridinyl)-5-nitrobenzonitrile
CID 170434271
N-(5-nitro-2-pyridinyl)cyclohexanecarboxamide
CID 2931199
4-methyl-2-(5-nitro-2-pyridinyl)pentanoic acid
CID 104571787
3,3-dimethyl-2-(5-nitro-2-pyridinyl)butanoic acid
CID 118156200
(2-methyl-5-nitroanilino)carbamic acid
CID 174219510
5-[(2-methoxy-4-nitrophenoxy)methyl]-2-methylpyridine
CID 162519959
N-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxamide
CID 24567424
3-[(5-nitro-2-pyridinyl)-prop-2-ynylamino]propanoic acid
CID 82310520
5-nitropyridine-2-carbothioamide
CID 82668935
N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-4-nitrobenzamide
CID 90579304
5-nitro-N-pent-4-ynylpyridine-2-carboxamide
CID 162753441

Frequently Asked Questions

What is the IUPAC name of azane;2-methyl-5-nitropyridine;penta-2,4-diynoic acid?
The IUPAC name of azane;2-methyl-5-nitropyridine;penta-2,4-diynoic acid (CID 162052740) is azane;2-methyl-5-nitropyridine;penta-2,4-diynoic acid.
What is the SMILES notation for azane;2-methyl-5-nitropyridine;penta-2,4-diynoic acid?
The canonical SMILES for azane;2-methyl-5-nitropyridine;penta-2,4-diynoic acid is C#CC#CC(=O)O.Cc1ccc([N+](=O)[O-])cn1.N.N.
What is the InChIKey of azane;2-methyl-5-nitropyridine;penta-2,4-diynoic acid?
The InChIKey is DVGRJORWJLKYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2.C5H2O2.2H3N/c1-5-2-3-6(4-7-5)8(9)10;1-2-3-4-5(6)7;;/h2-4H,1H3;1H,(H,6,7);2*1H3.
What are the key properties of azane;2-methyl-5-nitropyridine;penta-2,4-diynoic acid?
azane;2-methyl-5-nitropyridine;penta-2,4-diynoic acid has a molecular weight of 266.26 g/mol, XLogP of 1.33, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-methyl-5-nitropyridine;penta-2,4-diynoic acid is sourced from PubChem (CID 162052740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).