CID 58907291

C10H16BNO2 — CID 58907291

IUPAC—
SMILES[3H]OC[C@@H]1C2CCCCC2CN1C([B])=O
InChIInChI=1S/C10H16BNO2/c11-10(14)12-5-7-3-1-2-4-8(7)9(12)6-13/h7-9,13H,1-6H2/t7?,8?,9-/m1/s1/i13T
InChIKeyPGFQHZSMRPEJFZ-HZJSQDNFSA-N
MW195.06 g/mol
LogP0.76
Rot. Bonds2

About CID 58907291

CID 58907291 (PubChem CID 58907291) has the molecular formula C10H16BNO2 and a molecular weight of 195.06 g/mol.

Molecular Properties

Compound NameCID 58907291
PubChem CID58907291
Molecular FormulaC10H16BNO2
Molecular Weight195.06 g/mol
Exact Mass195.14
IUPAC Name—
SMILES[3H]OC[C@@H]1C2CCCCC2CN1C([B])=O
InChIInChI=1S/C10H16BNO2/c11-10(14)12-5-7-3-1-2-4-8(7)9(12)6-13/h7-9,13H,1-6H2/t7?,8?,9-/m1/s1/i13T
InChIKeyPGFQHZSMRPEJFZ-HZJSQDNFSA-N
XLogP0.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.06
LogP ≤ 50.76
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

[(1S,3aS,7aS)-2,2-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-1-yl]methanol iodide
CID 139190454
(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid
CID 138595722
1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone
CID 157037106
Ethane;1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone
CID 157037935
1-[2-(Hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone
CID 157037936
1-[(3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone
CID 168240282
1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2-dimethylpropan-1-one
CID 168787967
1-[2-(Hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2-dimethylpropan-1-one
CID 168788066
[(1R,3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]methanol
CID 11991875
[(1S,3aS,7aS)-2,2-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-1-yl]methanol
CID 139190455

Frequently Asked Questions

What is the IUPAC name of CID 58907291?
The IUPAC name of CID 58907291 (CID 58907291) is not available.
What is the SMILES notation for CID 58907291?
The canonical SMILES for CID 58907291 is [3H]OC[C@@H]1C2CCCCC2CN1C([B])=O.
What is the InChIKey of CID 58907291?
The InChIKey is PGFQHZSMRPEJFZ-HZJSQDNFSA-N. The full InChI is InChI=1S/C10H16BNO2/c11-10(14)12-5-7-3-1-2-4-8(7)9(12)6-13/h7-9,13H,1-6H2/t7?,8?,9-/m1/s1/i13T.
What are the key properties of CID 58907291?
CID 58907291 has a molecular weight of 195.06 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58907291 is sourced from PubChem (CID 58907291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).