CID 90084192

C10H12BNO2 — CID 90084192

IUPAC—
SMILES[B]c1cncc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C10H12BNO2/c1-10(2,3)14-9(13)7-4-8(11)6-12-5-7/h4-6H,1-3H3
InChIKeyBRGQEYFVCUIFOW-UHFFFAOYSA-N
MW189.02 g/mol
LogP0.83
Rot. Bonds1

About CID 90084192

CID 90084192 (PubChem CID 90084192) has the molecular formula C10H12BNO2 and a molecular weight of 189.02 g/mol.

Molecular Properties

Compound NameCID 90084192
PubChem CID90084192
Molecular FormulaC10H12BNO2
Molecular Weight189.02 g/mol
Exact Mass189.10
IUPAC Name—
SMILES[B]c1cncc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C10H12BNO2/c1-10(2,3)14-9(13)7-4-8(11)6-12-5-7/h4-6H,1-3H3
InChIKeyBRGQEYFVCUIFOW-UHFFFAOYSA-N
XLogP0.83
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.02
LogP ≤ 50.83
H-Bond Donors ≤ 50
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 90084192?
The IUPAC name of CID 90084192 (CID 90084192) is not available.
What is the SMILES notation for CID 90084192?
The canonical SMILES for CID 90084192 is [B]c1cncc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of CID 90084192?
The InChIKey is BRGQEYFVCUIFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BNO2/c1-10(2,3)14-9(13)7-4-8(11)6-12-5-7/h4-6H,1-3H3.
What are the key properties of CID 90084192?
CID 90084192 has a molecular weight of 189.02 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90084192 is sourced from PubChem (CID 90084192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).