CID 162737335

C9H13BN2O2 — CID 162737335

IUPAC—
SMILES[B]Cc1ccn(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C9H13BN2O2/c1-9(2,3)14-8(13)12-5-4-7(6-10)11-12/h4-5H,6H2,1-3H3
InChIKeyYWOWKWOZEWVTHJ-UHFFFAOYSA-N
MW192.03 g/mol
LogP1.33
Rot. Bonds1

About CID 162737335

CID 162737335 (PubChem CID 162737335) has the molecular formula C9H13BN2O2 and a molecular weight of 192.03 g/mol.

Molecular Properties

Compound NameCID 162737335
PubChem CID162737335
Molecular FormulaC9H13BN2O2
Molecular Weight192.03 g/mol
Exact Mass192.11
IUPAC Name—
SMILES[B]Cc1ccn(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C9H13BN2O2/c1-9(2,3)14-8(13)12-5-4-7(6-10)11-12/h4-5H,6H2,1-3H3
InChIKeyYWOWKWOZEWVTHJ-UHFFFAOYSA-N
XLogP1.33
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.03
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 162737335?
The IUPAC name of CID 162737335 (CID 162737335) is not available.
What is the SMILES notation for CID 162737335?
The canonical SMILES for CID 162737335 is [B]Cc1ccn(C(=O)OC(C)(C)C)n1.
What is the InChIKey of CID 162737335?
The InChIKey is YWOWKWOZEWVTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BN2O2/c1-9(2,3)14-8(13)12-5-4-7(6-10)11-12/h4-5H,6H2,1-3H3.
What are the key properties of CID 162737335?
CID 162737335 has a molecular weight of 192.03 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162737335 is sourced from PubChem (CID 162737335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).