deuterio benzoate

C7H6O2 — CID 13000560

IUPACdeuterio benzoate
SMILES[2H]OC(=O)c1ccccc1
InChIInChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i/hD
InChIKeyWPYMKLBDIGXBTP-DYCDLGHISA-N
MW123.13 g/mol
LogP1.38
Rot. Bonds1

About deuterio benzoate

deuterio benzoate (PubChem CID 13000560) has the molecular formula C7H6O2 and a molecular weight of 123.13 g/mol. Its IUPAC name is deuterio benzoate.

Molecular Properties

Compound Namedeuterio benzoate
PubChem CID13000560
Molecular FormulaC7H6O2
Molecular Weight123.13 g/mol
Exact Mass123.04
IUPAC Namedeuterio benzoate
SMILES[2H]OC(=O)c1ccccc1
InChIInChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i/hD
InChIKeyWPYMKLBDIGXBTP-DYCDLGHISA-N
XLogP1.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.13
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

dideuterio benzene-1,4-dicarboxylate
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CID 174927932
Lithium benzoate, 99%
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benzoic acid;titanium;dihydrate
CID 173067464
benzoic acid;copper;dihydrate
CID 91886363

Frequently Asked Questions

What is the IUPAC name of deuterio benzoate?
The IUPAC name of deuterio benzoate (CID 13000560) is deuterio benzoate.
What is the SMILES notation for deuterio benzoate?
The canonical SMILES for deuterio benzoate is [2H]OC(=O)c1ccccc1.
What is the InChIKey of deuterio benzoate?
The InChIKey is WPYMKLBDIGXBTP-DYCDLGHISA-N. The full InChI is InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i/hD.
What are the key properties of deuterio benzoate?
deuterio benzoate has a molecular weight of 123.13 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio benzoate is sourced from PubChem (CID 13000560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).