CID 177227321

C12H14BNO2 — CID 177227321

IUPAC—
SMILES[B]c1ccc(OC2CC(C(=O)NC)C2)cc1
InChIInChI=1S/C12H14BNO2/c1-14-12(15)8-6-11(7-8)16-10-4-2-9(13)3-5-10/h2-5,8,11H,6-7H2,1H3,(H,14,15)
InChIKeyVAEJULRDDAFKIS-UHFFFAOYSA-N
MW215.06 g/mol
LogP0.38
Rot. Bonds3

About CID 177227321

CID 177227321 (PubChem CID 177227321) has the molecular formula C12H14BNO2 and a molecular weight of 215.06 g/mol.

Molecular Properties

Compound NameCID 177227321
PubChem CID177227321
Molecular FormulaC12H14BNO2
Molecular Weight215.06 g/mol
Exact Mass215.11
IUPAC Name—
SMILES[B]c1ccc(OC2CC(C(=O)NC)C2)cc1
InChIInChI=1S/C12H14BNO2/c1-14-12(15)8-6-11(7-8)16-10-4-2-9(13)3-5-10/h2-5,8,11H,6-7H2,1H3,(H,14,15)
InChIKeyVAEJULRDDAFKIS-UHFFFAOYSA-N
XLogP0.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.06
LogP ≤ 50.38
H-Bond Donors ≤ 51
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 177227321?
The IUPAC name of CID 177227321 (CID 177227321) is not available.
What is the SMILES notation for CID 177227321?
The canonical SMILES for CID 177227321 is [B]c1ccc(OC2CC(C(=O)NC)C2)cc1.
What is the InChIKey of CID 177227321?
The InChIKey is VAEJULRDDAFKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BNO2/c1-14-12(15)8-6-11(7-8)16-10-4-2-9(13)3-5-10/h2-5,8,11H,6-7H2,1H3,(H,14,15).
What are the key properties of CID 177227321?
CID 177227321 has a molecular weight of 215.06 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177227321 is sourced from PubChem (CID 177227321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).