CID 87085243

C8H7BO3 — CID 87085243

IUPAC—
SMILES[B]c1ccc(C(=O)O)c(CO)c1
InChIInChI=1S/C8H7BO3/c9-6-1-2-7(8(11)12)5(3-6)4-10/h1-3,10H,4H2,(H,11,12)
InChIKeyUPBOIOJLCNAWBC-UHFFFAOYSA-N
MW161.95 g/mol
LogP-0.33
Rot. Bonds2

About CID 87085243

CID 87085243 (PubChem CID 87085243) has the molecular formula C8H7BO3 and a molecular weight of 161.95 g/mol.

Molecular Properties

Compound NameCID 87085243
PubChem CID87085243
Molecular FormulaC8H7BO3
Molecular Weight161.95 g/mol
Exact Mass162.05
IUPAC Name—
SMILES[B]c1ccc(C(=O)O)c(CO)c1
InChIInChI=1S/C8H7BO3/c9-6-1-2-7(8(11)12)5(3-6)4-10/h1-3,10H,4H2,(H,11,12)
InChIKeyUPBOIOJLCNAWBC-UHFFFAOYSA-N
XLogP-0.33
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.95
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,5-dihydroxy-2-(hydroxymethyl)benzoic acid
CID 115016614
8-(hydroxymethyl)naphthalene-1,4,5-tricarboxylic acid
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CID 166085292
CID 166085292
2-(hydroxymethyl)-4-(4,4,4-trifluorobut-2-en-2-yl)benzoic acid
CID 170166561
4-(4-carbamoylphenoxy)-2-(hydroxymethyl)benzoic acid
CID 169219514
3-(hydroxymethyl)pyridine-4-carboxylic acid
CID 12758257
2-fluoro-3-(hydroxymethyl)benzoic acid
CID 2774489
4-chloro-2-(cyanomethyl)benzoic acid
CID 12603203
2-amino-5-bromo-4-(hydroxymethyl)benzoic acid
CID 142181531
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)benzoic acid
CID 175262025
5-(aminomethyl)-2-(hydroxymethyl)benzoic acid
CID 123783909

Frequently Asked Questions

What is the IUPAC name of CID 87085243?
The IUPAC name of CID 87085243 (CID 87085243) is not available.
What is the SMILES notation for CID 87085243?
The canonical SMILES for CID 87085243 is [B]c1ccc(C(=O)O)c(CO)c1.
What is the InChIKey of CID 87085243?
The InChIKey is UPBOIOJLCNAWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BO3/c9-6-1-2-7(8(11)12)5(3-6)4-10/h1-3,10H,4H2,(H,11,12).
What are the key properties of CID 87085243?
CID 87085243 has a molecular weight of 161.95 g/mol, XLogP of -0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87085243 is sourced from PubChem (CID 87085243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).