1-ethynyl-2-methyl-4-nitrobenzene

C9H7NO2 — CID 15775052

IUPAC1-ethynyl-2-methyl-4-nitrobenzene
SMILESC#Cc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C9H7NO2/c1-3-8-4-5-9(10(11)12)6-7(8)2/h1,4-6H,2H3
InChIKeyWUVBDTWJYYKPMN-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.88
Rot. Bonds1

About 1-ethynyl-2-methyl-4-nitrobenzene

1-ethynyl-2-methyl-4-nitrobenzene (PubChem CID 15775052) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 1-ethynyl-2-methyl-4-nitrobenzene.

Molecular Properties

Compound Name1-ethynyl-2-methyl-4-nitrobenzene
PubChem CID15775052
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name1-ethynyl-2-methyl-4-nitrobenzene
SMILESC#Cc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C9H7NO2/c1-3-8-4-5-9(10(11)12)6-7(8)2/h1,4-6H,2H3
InChIKeyWUVBDTWJYYKPMN-UHFFFAOYSA-N
XLogP1.88
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.88
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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Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2-methyl-4-nitrobenzene?
The IUPAC name of 1-ethynyl-2-methyl-4-nitrobenzene (CID 15775052) is 1-ethynyl-2-methyl-4-nitrobenzene.
What is the SMILES notation for 1-ethynyl-2-methyl-4-nitrobenzene?
The canonical SMILES for 1-ethynyl-2-methyl-4-nitrobenzene is C#Cc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of 1-ethynyl-2-methyl-4-nitrobenzene?
The InChIKey is WUVBDTWJYYKPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c1-3-8-4-5-9(10(11)12)6-7(8)2/h1,4-6H,2H3.
What are the key properties of 1-ethynyl-2-methyl-4-nitrobenzene?
1-ethynyl-2-methyl-4-nitrobenzene has a molecular weight of 161.16 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-methyl-4-nitrobenzene is sourced from PubChem (CID 15775052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).