CID 68594224

C8H11BNO4 — CID 68594224

IUPAC—
SMILESCOC(=O)Nc1ccccc1.O[B]O
InChIInChI=1S/C8H9NO2.BH2O2/c1-11-8(10)9-7-5-3-2-4-6-7;2-1-3/h2-6H,1H3,(H,9,10);2-3H
InChIKeyYYKXYCYTEVJLGL-UHFFFAOYSA-N
MW195.99 g/mol
LogP0.37
Rot. Bonds1

About CID 68594224

CID 68594224 (PubChem CID 68594224) has the molecular formula C8H11BNO4 and a molecular weight of 195.99 g/mol.

Molecular Properties

Compound NameCID 68594224
PubChem CID68594224
Molecular FormulaC8H11BNO4
Molecular Weight195.99 g/mol
Exact Mass196.08
IUPAC Name—
SMILESCOC(=O)Nc1ccccc1.O[B]O
InChIInChI=1S/C8H9NO2.BH2O2/c1-11-8(10)9-7-5-3-2-4-6-7;2-1-3/h2-6H,1H3,(H,9,10);2-3H
InChIKeyYYKXYCYTEVJLGL-UHFFFAOYSA-N
XLogP0.37
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.99
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(phenylcarbamoyl)carbamate
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methyl N-(4-sulfanylphenyl)carbamate
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(3,5-dimethoxyphenyl) N-phenylcarbamate
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CID 174380290
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CID 70225555
methyl N-(3-chlorophenyl)carbamate
CID 16529
butane;phenylcarbamoyloxymethyl N-phenylcarbamate
CID 20571621
cobalt;N-phenylacetamide
CID 158689050
methyl N-[4-(1,5-dihydro-2,4,3-benzodioxaborepin-3-yl)phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of CID 68594224?
The IUPAC name of CID 68594224 (CID 68594224) is not available.
What is the SMILES notation for CID 68594224?
The canonical SMILES for CID 68594224 is COC(=O)Nc1ccccc1.O[B]O.
What is the InChIKey of CID 68594224?
The InChIKey is YYKXYCYTEVJLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2.BH2O2/c1-11-8(10)9-7-5-3-2-4-6-7;2-1-3/h2-6H,1H3,(H,9,10);2-3H.
What are the key properties of CID 68594224?
CID 68594224 has a molecular weight of 195.99 g/mol, XLogP of 0.37, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68594224 is sourced from PubChem (CID 68594224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).