1-ethynyl-2,4,5-trimethyl-3-nitrobenzene

C11H11NO2 — CID 71417559

IUPAC1-ethynyl-2,4,5-trimethyl-3-nitrobenzene
SMILESC#Cc1cc(C)c(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C11H11NO2/c1-5-10-6-7(2)8(3)11(9(10)4)12(13)14/h1,6H,2-4H3
InChIKeyZVHOVDGREODXPL-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.50
Rot. Bonds1

About 1-ethynyl-2,4,5-trimethyl-3-nitrobenzene

1-ethynyl-2,4,5-trimethyl-3-nitrobenzene (PubChem CID 71417559) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 1-ethynyl-2,4,5-trimethyl-3-nitrobenzene.

Molecular Properties

Compound Name1-ethynyl-2,4,5-trimethyl-3-nitrobenzene
PubChem CID71417559
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name1-ethynyl-2,4,5-trimethyl-3-nitrobenzene
SMILESC#Cc1cc(C)c(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C11H11NO2/c1-5-10-6-7(2)8(3)11(9(10)4)12(13)14/h1,6H,2-4H3
InChIKeyZVHOVDGREODXPL-UHFFFAOYSA-N
XLogP2.50
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2,4,5-trimethyl-3-nitroaniline
CID 826113
1-(2,4,5-trimethyl-3-nitrophenyl)ethanone
CID 14907163
1-ethynyl-2-methyl-4-nitrobenzene
CID 15775052
1-bromo-2,3,5-trimethyl-4-nitrobenzene
CID 175398096
4-ethynyl-2,5-dimethyl-3-nitrobenzamide
CID 174758937
1,3-dichloro-4,5-dimethyl-2-nitrobenzene
CID 20726985
1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)ethanone
CID 53435342
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
1-(3,4-dimethyl-2,6-dinitrophenyl)piperidine
CID 12767694
2-bromo-3,5-dimethyl-4-nitroaniline
CID 139035534
5-iodo-1,3-dimethyl-2-nitrobenzene
CID 11311944
N,N-diethyl-3,4-dimethyl-2,6-dinitroaniline
CID 12767683

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2,4,5-trimethyl-3-nitrobenzene?
The IUPAC name of 1-ethynyl-2,4,5-trimethyl-3-nitrobenzene (CID 71417559) is 1-ethynyl-2,4,5-trimethyl-3-nitrobenzene.
What is the SMILES notation for 1-ethynyl-2,4,5-trimethyl-3-nitrobenzene?
The canonical SMILES for 1-ethynyl-2,4,5-trimethyl-3-nitrobenzene is C#Cc1cc(C)c(C)c([N+](=O)[O-])c1C.
What is the InChIKey of 1-ethynyl-2,4,5-trimethyl-3-nitrobenzene?
The InChIKey is ZVHOVDGREODXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-5-10-6-7(2)8(3)11(9(10)4)12(13)14/h1,6H,2-4H3.
What are the key properties of 1-ethynyl-2,4,5-trimethyl-3-nitrobenzene?
1-ethynyl-2,4,5-trimethyl-3-nitrobenzene has a molecular weight of 189.21 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2,4,5-trimethyl-3-nitrobenzene is sourced from PubChem (CID 71417559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).