tritio 2-cyano-6-methylbenzoate

C9H7NO2 — CID 88949376

IUPACtritio 2-cyano-6-methylbenzoate
SMILES[3H]OC(=O)c1c(C)cccc1C#N
InChIInChI=1S/C9H7NO2/c1-6-3-2-4-7(5-10)8(6)9(11)12/h2-4H,1H3,(H,11,12)/i/hT
InChIKeyUOXNPUVCYMBNFL-MNYXATJNSA-N
MW163.17 g/mol
LogP1.56
Rot. Bonds1

About tritio 2-cyano-6-methylbenzoate

tritio 2-cyano-6-methylbenzoate (PubChem CID 88949376) has the molecular formula C9H7NO2 and a molecular weight of 163.17 g/mol. Its IUPAC name is tritio 2-cyano-6-methylbenzoate.

Molecular Properties

Compound Nametritio 2-cyano-6-methylbenzoate
PubChem CID88949376
Molecular FormulaC9H7NO2
Molecular Weight163.17 g/mol
Exact Mass163.06
IUPAC Nametritio 2-cyano-6-methylbenzoate
SMILES[3H]OC(=O)c1c(C)cccc1C#N
InChIInChI=1S/C9H7NO2/c1-6-3-2-4-7(5-10)8(6)9(11)12/h2-4H,1H3,(H,11,12)/i/hT
InChIKeyUOXNPUVCYMBNFL-MNYXATJNSA-N
XLogP1.56
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.17
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylbenzonitrile
CID 162098401
(2-cyano-6-methylphenyl) acetate
CID 91679427
2-cyano-6-propan-2-ylbenzoic acid
CID 131220096
3-methyl-2-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946524
2-amino-N-(2-cyanophenyl)-6-methylbenzamide
CID 16781189
azane;2-methylbenzonitrile
CID 158673628
(2-cyano-6-methylphenoxy) hydrogen carbonate
CID 134267215
3-cyano-2-methoxycarbonylbenzoic acid
CID 91882336
2-cyano-6-formylbenzoic acid
CID 130839915
2-bromo-3-cyano-6-methylbenzoic acid
CID 119006332
N-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide
CID 168906449
ethyl 2-amino-6-cyanobenzoate
CID 91873808

Frequently Asked Questions

What is the IUPAC name of tritio 2-cyano-6-methylbenzoate?
The IUPAC name of tritio 2-cyano-6-methylbenzoate (CID 88949376) is tritio 2-cyano-6-methylbenzoate.
What is the SMILES notation for tritio 2-cyano-6-methylbenzoate?
The canonical SMILES for tritio 2-cyano-6-methylbenzoate is [3H]OC(=O)c1c(C)cccc1C#N.
What is the InChIKey of tritio 2-cyano-6-methylbenzoate?
The InChIKey is UOXNPUVCYMBNFL-MNYXATJNSA-N. The full InChI is InChI=1S/C9H7NO2/c1-6-3-2-4-7(5-10)8(6)9(11)12/h2-4H,1H3,(H,11,12)/i/hT.
What are the key properties of tritio 2-cyano-6-methylbenzoate?
tritio 2-cyano-6-methylbenzoate has a molecular weight of 163.17 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tritio 2-cyano-6-methylbenzoate is sourced from PubChem (CID 88949376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).