CID 174033057

C9H14B2NO2 — CID 174033057

IUPAC—
SMILESC[B][C@@H](N)Cc1ccc(B(O)O)cc1
InChIInChI=1S/C9H14B2NO2/c1-10-9(12)6-7-2-4-8(5-3-7)11(13)14/h2-5,9,13-14H,6,12H2,1H3/t9-/m0/s1
InChIKeyFZFDXIUDSFEBNB-VIFPVBQESA-N
MW189.84 g/mol
LogP-1.05
Rot. Bonds4

About CID 174033057

CID 174033057 (PubChem CID 174033057) has the molecular formula C9H14B2NO2 and a molecular weight of 189.84 g/mol.

Molecular Properties

Compound NameCID 174033057
PubChem CID174033057
Molecular FormulaC9H14B2NO2
Molecular Weight189.84 g/mol
Exact Mass190.12
IUPAC Name—
SMILESC[B][C@@H](N)Cc1ccc(B(O)O)cc1
InChIInChI=1S/C9H14B2NO2/c1-10-9(12)6-7-2-4-8(5-3-7)11(13)14/h2-5,9,13-14H,6,12H2,1H3/t9-/m0/s1
InChIKeyFZFDXIUDSFEBNB-VIFPVBQESA-N
XLogP-1.05
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.84
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
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 174033057?
The IUPAC name of CID 174033057 (CID 174033057) is not available.
What is the SMILES notation for CID 174033057?
The canonical SMILES for CID 174033057 is C[B][C@@H](N)Cc1ccc(B(O)O)cc1.
What is the InChIKey of CID 174033057?
The InChIKey is FZFDXIUDSFEBNB-VIFPVBQESA-N. The full InChI is InChI=1S/C9H14B2NO2/c1-10-9(12)6-7-2-4-8(5-3-7)11(13)14/h2-5,9,13-14H,6,12H2,1H3/t9-/m0/s1.
What are the key properties of CID 174033057?
CID 174033057 has a molecular weight of 189.84 g/mol, XLogP of -1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174033057 is sourced from PubChem (CID 174033057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).