2-methyl-2-nitrooct-3-yne

C9H15NO2 — CID 12507304

IUPAC2-methyl-2-nitrooct-3-yne
SMILESCCCCC#CC(C)(C)[N+](=O)[O-]
InChIInChI=1S/C9H15NO2/c1-4-5-6-7-8-9(2,3)10(11)12/h4-6H2,1-3H3
InChIKeyJFRLKSLWYPVAFC-UHFFFAOYSA-N
MW169.22 g/mol
LogP2.24
Rot. Bonds3

About 2-methyl-2-nitrooct-3-yne

2-methyl-2-nitrooct-3-yne (PubChem CID 12507304) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2-methyl-2-nitrooct-3-yne.

Molecular Properties

Compound Name2-methyl-2-nitrooct-3-yne
PubChem CID12507304
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2-methyl-2-nitrooct-3-yne
SMILESCCCCC#CC(C)(C)[N+](=O)[O-]
InChIInChI=1S/C9H15NO2/c1-4-5-6-7-8-9(2,3)10(11)12/h4-6H2,1-3H3
InChIKeyJFRLKSLWYPVAFC-UHFFFAOYSA-N
XLogP2.24
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-2-nitrooct-3-yne 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

7,8-dimethyltetradeca-5,9-diyne-7,8-diol
CID 102249526
2-chloro-2-methyloct-3-yne
CID 10855756
3-methylnon-4-yn-3-ol
CID 71352867
3-methoxy-3-methylnon-4-yne
CID 101213955
1-amino-2,3-dimethylnon-4-yne-2,3-diol
CID 141319209
pentadeca-5,10-diyne
CID 15530767
diethyl 2-(2-methyloct-3-yn-2-yl)propanedioate
CID 14382178
2,2,3,3-tetramethyldodec-4-yne
CID 123959581
2,2-dimethylnon-4-yn-3-one
CID 10773384
3-methylundec-1-en-4-yn-3-ol
CID 121007343
dibutoxy(oxo)azanium;2-methyl-2-nitropropane
CID 87328716
6-methyltridec-7-yn-6-ol
CID 10353086

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-nitrooct-3-yne?
The IUPAC name of 2-methyl-2-nitrooct-3-yne (CID 12507304) is 2-methyl-2-nitrooct-3-yne.
What is the SMILES notation for 2-methyl-2-nitrooct-3-yne?
The canonical SMILES for 2-methyl-2-nitrooct-3-yne is CCCCC#CC(C)(C)[N+](=O)[O-].
What is the InChIKey of 2-methyl-2-nitrooct-3-yne?
The InChIKey is JFRLKSLWYPVAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-4-5-6-7-8-9(2,3)10(11)12/h4-6H2,1-3H3.
What are the key properties of 2-methyl-2-nitrooct-3-yne?
2-methyl-2-nitrooct-3-yne has a molecular weight of 169.22 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-nitrooct-3-yne is sourced from PubChem (CID 12507304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).