CID 87085306

C8H7BO3 — CID 87085306

IUPAC—
SMILES[B]c1cccc(C(=O)O)c1OC
InChIInChI=1S/C8H7BO3/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4H,1H3,(H,10,11)
InChIKeyXIHVDPXDHVAFPP-UHFFFAOYSA-N
MW161.95 g/mol
LogP0.19
Rot. Bonds2

About CID 87085306

CID 87085306 (PubChem CID 87085306) has the molecular formula C8H7BO3 and a molecular weight of 161.95 g/mol.

Molecular Properties

Compound NameCID 87085306
PubChem CID87085306
Molecular FormulaC8H7BO3
Molecular Weight161.95 g/mol
Exact Mass162.05
IUPAC Name—
SMILES[B]c1cccc(C(=O)O)c1OC
InChIInChI=1S/C8H7BO3/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4H,1H3,(H,10,11)
InChIKeyXIHVDPXDHVAFPP-UHFFFAOYSA-N
XLogP0.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.95
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 140688179
3-cyclopropyl-2-methoxybenzoic acid
CID 69106312
2-methoxy-3-(2-methoxyphenyl)benzoic acid
CID 53225402
3-(4-hydroxyphenyl)-2-methoxybenzoic acid
CID 53224993
2-methoxy-3-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoic acid
CID 162703095
2-hydroxy-3-methoxyterephthalic acid
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3-[6-(3-carboxy-2-methoxyphenyl)dibenzofuran-4-yl]-2-methoxybenzoic acid
CID 154983457

Frequently Asked Questions

What is the IUPAC name of CID 87085306?
The IUPAC name of CID 87085306 (CID 87085306) is not available.
What is the SMILES notation for CID 87085306?
The canonical SMILES for CID 87085306 is [B]c1cccc(C(=O)O)c1OC.
What is the InChIKey of CID 87085306?
The InChIKey is XIHVDPXDHVAFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BO3/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4H,1H3,(H,10,11).
What are the key properties of CID 87085306?
CID 87085306 has a molecular weight of 161.95 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87085306 is sourced from PubChem (CID 87085306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).