CID 89378008

C9H12BNO2 — CID 89378008

IUPAC—
SMILES[B]C(C)(C)OC(=O)N1CC=CC1=C
InChIInChI=1S/C9H12BNO2/c1-7-5-4-6-11(7)8(12)13-9(2,3)10/h4-5H,1,6H2,2-3H3
InChIKeyVHOQHUGSRNYPTN-UHFFFAOYSA-N
MW177.01 g/mol
LogP1.41
Rot. Bonds1

About CID 89378008

CID 89378008 (PubChem CID 89378008) has the molecular formula C9H12BNO2 and a molecular weight of 177.01 g/mol.

Molecular Properties

Compound NameCID 89378008
PubChem CID89378008
Molecular FormulaC9H12BNO2
Molecular Weight177.01 g/mol
Exact Mass177.10
IUPAC Name—
SMILES[B]C(C)(C)OC(=O)N1CC=CC1=C
InChIInChI=1S/C9H12BNO2/c1-7-5-4-6-11(7)8(12)13-9(2,3)10/h4-5H,1,6H2,2-3H3
InChIKeyVHOQHUGSRNYPTN-UHFFFAOYSA-N
XLogP1.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.01
LogP ≤ 51.41
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 89378008?
The IUPAC name of CID 89378008 (CID 89378008) is not available.
What is the SMILES notation for CID 89378008?
The canonical SMILES for CID 89378008 is [B]C(C)(C)OC(=O)N1CC=CC1=C.
What is the InChIKey of CID 89378008?
The InChIKey is VHOQHUGSRNYPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BNO2/c1-7-5-4-6-11(7)8(12)13-9(2,3)10/h4-5H,1,6H2,2-3H3.
What are the key properties of CID 89378008?
CID 89378008 has a molecular weight of 177.01 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89378008 is sourced from PubChem (CID 89378008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).