benzoic acid;4-deuteriopyrimidine

C11H10N2O2 — CID 175876657

IUPACbenzoic acid;4-deuteriopyrimidine
SMILESO=C(O)c1ccccc1.[2H]c1ccncn1
InChIInChI=1S/C7H6O2.C4H4N2/c8-7(9)6-4-2-1-3-5-6;1-2-5-4-6-3-1/h1-5H,(H,8,9);1-4H/i;2D
InChIKeyNUHQVJJXNBXZRH-NGRIDVMYSA-N
MW203.22 g/mol
LogP1.86
Rot. Bonds1

About benzoic acid;4-deuteriopyrimidine

benzoic acid;4-deuteriopyrimidine (PubChem CID 175876657) has the molecular formula C11H10N2O2 and a molecular weight of 203.22 g/mol. Its IUPAC name is benzoic acid;4-deuteriopyrimidine.

Molecular Properties

Compound Namebenzoic acid;4-deuteriopyrimidine
PubChem CID175876657
Molecular FormulaC11H10N2O2
Molecular Weight203.22 g/mol
Exact Mass203.08
IUPAC Namebenzoic acid;4-deuteriopyrimidine
SMILESO=C(O)c1ccccc1.[2H]c1ccncn1
InChIInChI=1S/C7H6O2.C4H4N2/c8-7(9)6-4-2-1-3-5-6;1-2-5-4-6-3-1/h1-5H,(H,8,9);1-4H/i;2D
InChIKeyNUHQVJJXNBXZRH-NGRIDVMYSA-N
XLogP1.86
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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benzoic acid;trihydrate
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benzoic acid;chromium
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Lithium benzoate, 99%
CID 57451198
benzoic acid;copper;hydrate
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strontium;benzoic acid;hydride
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Frequently Asked Questions

What is the IUPAC name of benzoic acid;4-deuteriopyrimidine?
The IUPAC name of benzoic acid;4-deuteriopyrimidine (CID 175876657) is benzoic acid;4-deuteriopyrimidine.
What is the SMILES notation for benzoic acid;4-deuteriopyrimidine?
The canonical SMILES for benzoic acid;4-deuteriopyrimidine is O=C(O)c1ccccc1.[2H]c1ccncn1.
What is the InChIKey of benzoic acid;4-deuteriopyrimidine?
The InChIKey is NUHQVJJXNBXZRH-NGRIDVMYSA-N. The full InChI is InChI=1S/C7H6O2.C4H4N2/c8-7(9)6-4-2-1-3-5-6;1-2-5-4-6-3-1/h1-5H,(H,8,9);1-4H/i;2D.
What are the key properties of benzoic acid;4-deuteriopyrimidine?
benzoic acid;4-deuteriopyrimidine has a molecular weight of 203.22 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;4-deuteriopyrimidine is sourced from PubChem (CID 175876657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).