CID 88981882

C9H9BO2 — CID 88981882

IUPAC—
SMILES[B]c1cc(C(=O)O)cc(C)c1C
InChIInChI=1S/C9H9BO2/c1-5-3-7(9(11)12)4-8(10)6(5)2/h3-4H,1-2H3,(H,11,12)
InChIKeyFTQUUUWNEKANQF-UHFFFAOYSA-N
MW159.98 g/mol
LogP0.80
Rot. Bonds1

About CID 88981882

CID 88981882 (PubChem CID 88981882) has the molecular formula C9H9BO2 and a molecular weight of 159.98 g/mol.

Molecular Properties

Compound NameCID 88981882
PubChem CID88981882
Molecular FormulaC9H9BO2
Molecular Weight159.98 g/mol
Exact Mass160.07
IUPAC Name—
SMILES[B]c1cc(C(=O)O)cc(C)c1C
InChIInChI=1S/C9H9BO2/c1-5-3-7(9(11)12)4-8(10)6(5)2/h3-4H,1-2H3,(H,11,12)
InChIKeyFTQUUUWNEKANQF-UHFFFAOYSA-N
XLogP0.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.98
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-4,5-dimethylbenzoic acid
CID 81431069
4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid
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3-(2-hydroxyethyl)-4,5-dimethylbenzoic acid
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3-(1-aminoethyl)-4,5-dimethylbenzoic acid
CID 117283854
3-(2-carboxyethyl)-4,5-dimethylbenzoic acid
CID 117317911
3,4-dimethyl-5-(3-oxopropyl)benzoic acid
CID 117294638
4-bis(2,3,4,5,6-pentamethylphenyl)boranyl-3,5-dimethylbenzoic acid
CID 123450383
3-butan-2-ylsulfonyl-4,5-dimethylbenzoic acid
CID 43140705
4-fluoro-5-methylbenzene-1,3-dicarboxylic acid
CID 151692716
3-(5-carboxy-2,3-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117404379
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102

Frequently Asked Questions

What is the IUPAC name of CID 88981882?
The IUPAC name of CID 88981882 (CID 88981882) is not available.
What is the SMILES notation for CID 88981882?
The canonical SMILES for CID 88981882 is [B]c1cc(C(=O)O)cc(C)c1C.
What is the InChIKey of CID 88981882?
The InChIKey is FTQUUUWNEKANQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BO2/c1-5-3-7(9(11)12)4-8(10)6(5)2/h3-4H,1-2H3,(H,11,12).
What are the key properties of CID 88981882?
CID 88981882 has a molecular weight of 159.98 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88981882 is sourced from PubChem (CID 88981882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).