2-cyanobenzoate

C8H4NO2- — CID 6995029

IUPAC2-cyanobenzoate
SMILESN#Cc1ccccc1C(=O)[O-]
InChIInChI=1S/C8H5NO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,(H,10,11)/p-1
InChIKeyDTNSDCJFTHMDAK-UHFFFAOYSA-M
MW146.12 g/mol
LogP-0.08
Rot. Bonds1

About 2-cyanobenzoate

2-cyanobenzoate (PubChem CID 6995029) has the molecular formula C8H4NO2- and a molecular weight of 146.12 g/mol. Its IUPAC name is 2-cyanobenzoate.

Molecular Properties

Compound Name2-cyanobenzoate
PubChem CID6995029
Molecular FormulaC8H4NO2-
Molecular Weight146.12 g/mol
Exact Mass146.02
IUPAC Name2-cyanobenzoate
SMILESN#Cc1ccccc1C(=O)[O-]
InChIInChI=1S/C8H5NO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,(H,10,11)/p-1
InChIKeyDTNSDCJFTHMDAK-UHFFFAOYSA-M
XLogP-0.08
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.12
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-cyanobenzoate?
The IUPAC name of 2-cyanobenzoate (CID 6995029) is 2-cyanobenzoate.
What is the SMILES notation for 2-cyanobenzoate?
The canonical SMILES for 2-cyanobenzoate is N#Cc1ccccc1C(=O)[O-].
What is the InChIKey of 2-cyanobenzoate?
The InChIKey is DTNSDCJFTHMDAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5NO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,(H,10,11)/p-1.
What are the key properties of 2-cyanobenzoate?
2-cyanobenzoate has a molecular weight of 146.12 g/mol, XLogP of -0.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanobenzoate is sourced from PubChem (CID 6995029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).