CID 153284709

C12H13BNO3 — CID 153284709

IUPAC—
SMILESCc1ccc2c(c1)C[C@@H](C(=O)O)N([B]C=O)C2
InChIInChI=1S/C12H13BNO3/c1-8-2-3-9-6-14(13-7-15)11(12(16)17)5-10(9)4-8/h2-4,7,11H,5-6H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyXMAZJOHYSMSZKB-NSHDSACASA-N
MW230.05 g/mol
LogP0.62
Rot. Bonds3

About CID 153284709

CID 153284709 (PubChem CID 153284709) has the molecular formula C12H13BNO3 and a molecular weight of 230.05 g/mol.

Molecular Properties

Compound NameCID 153284709
PubChem CID153284709
Molecular FormulaC12H13BNO3
Molecular Weight230.05 g/mol
Exact Mass230.10
IUPAC Name—
SMILESCc1ccc2c(c1)C[C@@H](C(=O)O)N([B]C=O)C2
InChIInChI=1S/C12H13BNO3/c1-8-2-3-9-6-14(13-7-15)11(12(16)17)5-10(9)4-8/h2-4,7,11H,5-6H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyXMAZJOHYSMSZKB-NSHDSACASA-N
XLogP0.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.05
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 153284709?
The IUPAC name of CID 153284709 (CID 153284709) is not available.
What is the SMILES notation for CID 153284709?
The canonical SMILES for CID 153284709 is Cc1ccc2c(c1)C[C@@H](C(=O)O)N([B]C=O)C2.
What is the InChIKey of CID 153284709?
The InChIKey is XMAZJOHYSMSZKB-NSHDSACASA-N. The full InChI is InChI=1S/C12H13BNO3/c1-8-2-3-9-6-14(13-7-15)11(12(16)17)5-10(9)4-8/h2-4,7,11H,5-6H2,1H3,(H,16,17)/t11-/m0/s1.
What are the key properties of CID 153284709?
CID 153284709 has a molecular weight of 230.05 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153284709 is sourced from PubChem (CID 153284709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).