CID 178092160

C10H21BNO2 — CID 178092160

IUPAC—
SMILESCCC.CCOc1cccc([B]O)n1.[H][H].[H][H]
InChIInChI=1S/C7H9BNO2.C3H8.2H2/c1-2-11-7-5-3-4-6(8-10)9-7;1-3-2;;/h3-5,10H,2H2,1H3;3H2,1-2H3;2*1H
InChIKeyKDSCQXKWUCXGNN-UHFFFAOYSA-N
MW198.10 g/mol
LogP1.63
Rot. Bonds3

About CID 178092160

CID 178092160 (PubChem CID 178092160) has the molecular formula C10H21BNO2 and a molecular weight of 198.10 g/mol.

Molecular Properties

Compound NameCID 178092160
PubChem CID178092160
Molecular FormulaC10H21BNO2
Molecular Weight198.10 g/mol
Exact Mass198.17
IUPAC Name—
SMILESCCC.CCOc1cccc([B]O)n1.[H][H].[H][H]
InChIInChI=1S/C7H9BNO2.C3H8.2H2/c1-2-11-7-5-3-4-6(8-10)9-7;1-3-2;;/h3-5,10H,2H2,1H3;3H2,1-2H3;2*1H
InChIKeyKDSCQXKWUCXGNN-UHFFFAOYSA-N
XLogP1.63
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.10
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 178092160?
The IUPAC name of CID 178092160 (CID 178092160) is not available.
What is the SMILES notation for CID 178092160?
The canonical SMILES for CID 178092160 is CCC.CCOc1cccc([B]O)n1.[H][H].[H][H].
What is the InChIKey of CID 178092160?
The InChIKey is KDSCQXKWUCXGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BNO2.C3H8.2H2/c1-2-11-7-5-3-4-6(8-10)9-7;1-3-2;;/h3-5,10H,2H2,1H3;3H2,1-2H3;2*1H.
What are the key properties of CID 178092160?
CID 178092160 has a molecular weight of 198.10 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178092160 is sourced from PubChem (CID 178092160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).