CID 57307438

C12H17BNO — CID 57307438

IUPAC—
SMILESCC(C)C1[B]N(Cc2ccccc2)OC1
InChIInChI=1S/C12H17BNO/c1-10(2)12-9-15-14(13-12)8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3
InChIKeyKMVTYFXBJOHVCN-UHFFFAOYSA-N
MW202.09 g/mol
LogP2.50
Rot. Bonds3

About CID 57307438

CID 57307438 (PubChem CID 57307438) has the molecular formula C12H17BNO and a molecular weight of 202.09 g/mol.

Molecular Properties

Compound NameCID 57307438
PubChem CID57307438
Molecular FormulaC12H17BNO
Molecular Weight202.09 g/mol
Exact Mass202.14
IUPAC Name—
SMILESCC(C)C1[B]N(Cc2ccccc2)OC1
InChIInChI=1S/C12H17BNO/c1-10(2)12-9-15-14(13-12)8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3
InChIKeyKMVTYFXBJOHVCN-UHFFFAOYSA-N
XLogP2.50
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.09
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 57307438?
The IUPAC name of CID 57307438 (CID 57307438) is not available.
What is the SMILES notation for CID 57307438?
The canonical SMILES for CID 57307438 is CC(C)C1[B]N(Cc2ccccc2)OC1.
What is the InChIKey of CID 57307438?
The InChIKey is KMVTYFXBJOHVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BNO/c1-10(2)12-9-15-14(13-12)8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3.
What are the key properties of CID 57307438?
CID 57307438 has a molecular weight of 202.09 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57307438 is sourced from PubChem (CID 57307438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).