CID 174586583

C8H7BNO2 — CID 174586583

IUPAC—
SMILESO[B]Oc1c[nH]c2ccccc12
InChIInChI=1S/C8H7BNO2/c11-9-12-8-5-10-7-4-2-1-3-6(7)8/h1-5,10-11H
InChIKeyIMGBWCMTHOSMFW-UHFFFAOYSA-N
MW159.96 g/mol
LogP1.07
Rot. Bonds2

About CID 174586583

CID 174586583 (PubChem CID 174586583) has the molecular formula C8H7BNO2 and a molecular weight of 159.96 g/mol.

Molecular Properties

Compound NameCID 174586583
PubChem CID174586583
Molecular FormulaC8H7BNO2
Molecular Weight159.96 g/mol
Exact Mass160.06
IUPAC Name—
SMILESO[B]Oc1c[nH]c2ccccc12
InChIInChI=1S/C8H7BNO2/c11-9-12-8-5-10-7-4-2-1-3-6(7)8/h1-5,10-11H
InChIKeyIMGBWCMTHOSMFW-UHFFFAOYSA-N
XLogP1.07
TPSA45.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.96
LogP ≤ 51.07
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

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disodium;1H-indol-3-yl [1H-indol-3-yloxy(oxido)phosphoryl] phosphate
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calcium;hydride;1H-indol-3-yl formate;hydrochloride
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2-(1H-indol-3-yl)ethane-1,1-diol
CID 21400411
2-(1H-indol-3-yloxy)ethyl-trimethylazanium
CID 173099162
3-[(2-methoxyphenyl)methyl]-1H-indole
CID 102404836
(1H-indol-3-ylmethylamino)methanol
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N-(1H-indol-3-yloxymethyl)-N-methylethanamine
CID 68875687

Frequently Asked Questions

What is the IUPAC name of CID 174586583?
The IUPAC name of CID 174586583 (CID 174586583) is not available.
What is the SMILES notation for CID 174586583?
The canonical SMILES for CID 174586583 is O[B]Oc1c[nH]c2ccccc12.
What is the InChIKey of CID 174586583?
The InChIKey is IMGBWCMTHOSMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BNO2/c11-9-12-8-5-10-7-4-2-1-3-6(7)8/h1-5,10-11H.
What are the key properties of CID 174586583?
CID 174586583 has a molecular weight of 159.96 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174586583 is sourced from PubChem (CID 174586583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).