2-methyl-1-(2-methylbut-3-yn-2-yloxy)-3-nitrobenzene

C12H13NO3 — CID 13222890

IUPAC2-methyl-1-(2-methylbut-3-yn-2-yloxy)-3-nitrobenzene
SMILESC#CC(C)(C)Oc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H13NO3/c1-5-12(3,4)16-11-8-6-7-10(9(11)2)13(14)15/h1,6-8H,2-4H3
InChIKeyRNWRJROMUUJPCB-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.69
Rot. Bonds3

About 2-methyl-1-(2-methylbut-3-yn-2-yloxy)-3-nitrobenzene

2-methyl-1-(2-methylbut-3-yn-2-yloxy)-3-nitrobenzene (PubChem CID 13222890) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-methyl-1-(2-methylbut-3-yn-2-yloxy)-3-nitrobenzene.

Molecular Properties

Compound Name2-methyl-1-(2-methylbut-3-yn-2-yloxy)-3-nitrobenzene
PubChem CID13222890
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-methyl-1-(2-methylbut-3-yn-2-yloxy)-3-nitrobenzene
SMILESC#CC(C)(C)Oc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H13NO3/c1-5-12(3,4)16-11-8-6-7-10(9(11)2)13(14)15/h1,6-8H,2-4H3
InChIKeyRNWRJROMUUJPCB-UHFFFAOYSA-N
XLogP2.69
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-methyl-1-(2-methylbut-3-yn-2-yloxy)-3-nitrobenzene 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-1-nitro-3-(trifluoromethoxy)benzene
CID 134621077
1-but-3-ynoxy-2-methyl-3-nitrobenzene
CID 63655623
1-(bromomethoxy)-2-methyl-3-nitrobenzene
CID 67096067
2,2-dimethyl-5-(2-methyl-3-nitrophenoxy)pentanenitrile
CID 65257329
2,2-dimethyl-3-(2-methyl-3-nitrophenoxy)propanoic acid
CID 79622273
1-(3-bromopropoxy)-2-methyl-3-nitrobenzene
CID 43437961
5-methyl-6-(2-methyl-3-nitrophenoxy)pyrimidin-4-amine
CID 80875823
(2R)-1-(2-methyl-3-nitrophenoxy)propan-2-ol
CID 106933007
1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene
CID 104835380
2-(2-methyl-3-nitrophenoxy)acetamide
CID 47214184
N-methyl-2-(2-methyl-3-nitrophenoxy)ethanamine
CID 43437970
1-chloro-2-methyl-3-nitrobenzene
CID 6740

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylbut-3-yn-2-yloxy)-3-nitrobenzene?
The IUPAC name of 2-methyl-1-(2-methylbut-3-yn-2-yloxy)-3-nitrobenzene (CID 13222890) is 2-methyl-1-(2-methylbut-3-yn-2-yloxy)-3-nitrobenzene.
What is the SMILES notation for 2-methyl-1-(2-methylbut-3-yn-2-yloxy)-3-nitrobenzene?
The canonical SMILES for 2-methyl-1-(2-methylbut-3-yn-2-yloxy)-3-nitrobenzene is C#CC(C)(C)Oc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 2-methyl-1-(2-methylbut-3-yn-2-yloxy)-3-nitrobenzene?
The InChIKey is RNWRJROMUUJPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-5-12(3,4)16-11-8-6-7-10(9(11)2)13(14)15/h1,6-8H,2-4H3.
What are the key properties of 2-methyl-1-(2-methylbut-3-yn-2-yloxy)-3-nitrobenzene?
2-methyl-1-(2-methylbut-3-yn-2-yloxy)-3-nitrobenzene has a molecular weight of 219.24 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylbut-3-yn-2-yloxy)-3-nitrobenzene is sourced from PubChem (CID 13222890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).