CID 164570710

C13H22BN2O4W — CID 164570710

IUPAC—
SMILESCC(O)c1cccc(/C=C\[N+](=O)[O-])n1.CCO.C[B]C.[W]
InChIInChI=1S/C9H10N2O3.C2H6B.C2H6O.W/c1-7(12)9-4-2-3-8(10-9)5-6-11(13)14;1-3-2;1-2-3;/h2-7,12H,1H3;1-2H3;3H,2H2,1H3;/b6-5-;;;
InChIKeyKQPORLQAARWZPD-WTUPQPTJSA-N
MW464.98 g/mol
LogP2.17
Rot. Bonds3

About CID 164570710

CID 164570710 (PubChem CID 164570710) has the molecular formula C13H22BN2O4W and a molecular weight of 464.98 g/mol.

Molecular Properties

Compound NameCID 164570710
PubChem CID164570710
Molecular FormulaC13H22BN2O4W
Molecular Weight464.98 g/mol
Exact Mass465.12
IUPAC Name—
SMILESCC(O)c1cccc(/C=C\[N+](=O)[O-])n1.CCO.C[B]C.[W]
InChIInChI=1S/C9H10N2O3.C2H6B.C2H6O.W/c1-7(12)9-4-2-3-8(10-9)5-6-11(13)14;1-3-2;1-2-3;/h2-7,12H,1H3;1-2H3;3H,2H2,1H3;/b6-5-;;;
InChIKeyKQPORLQAARWZPD-WTUPQPTJSA-N
XLogP2.17
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.98
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 164570710?
The IUPAC name of CID 164570710 (CID 164570710) is not available.
What is the SMILES notation for CID 164570710?
The canonical SMILES for CID 164570710 is CC(O)c1cccc(/C=C\[N+](=O)[O-])n1.CCO.C[B]C.[W].
What is the InChIKey of CID 164570710?
The InChIKey is KQPORLQAARWZPD-WTUPQPTJSA-N. The full InChI is InChI=1S/C9H10N2O3.C2H6B.C2H6O.W/c1-7(12)9-4-2-3-8(10-9)5-6-11(13)14;1-3-2;1-2-3;/h2-7,12H,1H3;1-2H3;3H,2H2,1H3;/b6-5-;;;.
What are the key properties of CID 164570710?
CID 164570710 has a molecular weight of 464.98 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164570710 is sourced from PubChem (CID 164570710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).