benzoic acid;2,6-dichloro-7H-purine

C12H8Cl2N4O2 — CID 155059371

IUPACbenzoic acid;2,6-dichloro-7H-purine
SMILESClc1nc(Cl)c2[nH]cnc2n1.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C5H2Cl2N4/c8-7(9)6-4-2-1-3-5-6;6-3-2-4(9-1-8-2)11-5(7)10-3/h1-5H,(H,8,9);1H,(H,8,9,10,11)
InChIKeyBEUNBCUMHCAKFN-UHFFFAOYSA-N
MW311.13 g/mol
LogP3.04
Rot. Bonds1

About benzoic acid;2,6-dichloro-7H-purine

benzoic acid;2,6-dichloro-7H-purine (PubChem CID 155059371) has the molecular formula C12H8Cl2N4O2 and a molecular weight of 311.13 g/mol. Its IUPAC name is benzoic acid;2,6-dichloro-7H-purine.

Molecular Properties

Compound Namebenzoic acid;2,6-dichloro-7H-purine
PubChem CID155059371
Molecular FormulaC12H8Cl2N4O2
Molecular Weight311.13 g/mol
Exact Mass310.00
IUPAC Namebenzoic acid;2,6-dichloro-7H-purine
SMILESClc1nc(Cl)c2[nH]cnc2n1.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C5H2Cl2N4/c8-7(9)6-4-2-1-3-5-6;6-3-2-4(9-1-8-2)11-5(7)10-3/h1-5H,(H,8,9);1H,(H,8,9,10,11)
InChIKeyBEUNBCUMHCAKFN-UHFFFAOYSA-N
XLogP3.04
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;2,6-dichloro-7H-purine?
The IUPAC name of benzoic acid;2,6-dichloro-7H-purine (CID 155059371) is benzoic acid;2,6-dichloro-7H-purine.
What is the SMILES notation for benzoic acid;2,6-dichloro-7H-purine?
The canonical SMILES for benzoic acid;2,6-dichloro-7H-purine is Clc1nc(Cl)c2[nH]cnc2n1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2,6-dichloro-7H-purine?
The InChIKey is BEUNBCUMHCAKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C5H2Cl2N4/c8-7(9)6-4-2-1-3-5-6;6-3-2-4(9-1-8-2)11-5(7)10-3/h1-5H,(H,8,9);1H,(H,8,9,10,11).
What are the key properties of benzoic acid;2,6-dichloro-7H-purine?
benzoic acid;2,6-dichloro-7H-purine has a molecular weight of 311.13 g/mol, XLogP of 3.04, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2,6-dichloro-7H-purine is sourced from PubChem (CID 155059371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).