CID 136845735

C9H15BN2O2 — CID 136845735

IUPAC—
SMILESCCOC(=O)C[B-]c1n(C)cc[n+]1C
InChIInChI=1S/C9H15BN2O2/c1-4-14-8(13)7-10-9-11(2)5-6-12(9)3/h5-6H,4,7H2,1-3H3
InChIKeyABQMYWGSPKMAHF-UHFFFAOYSA-N
MW194.04 g/mol
LogP-0.84
Rot. Bonds4

About CID 136845735

CID 136845735 (PubChem CID 136845735) has the molecular formula C9H15BN2O2 and a molecular weight of 194.04 g/mol.

Molecular Properties

Compound NameCID 136845735
PubChem CID136845735
Molecular FormulaC9H15BN2O2
Molecular Weight194.04 g/mol
Exact Mass194.12
IUPAC Name—
SMILESCCOC(=O)C[B-]c1n(C)cc[n+]1C
InChIInChI=1S/C9H15BN2O2/c1-4-14-8(13)7-10-9-11(2)5-6-12(9)3/h5-6H,4,7H2,1-3H3
InChIKeyABQMYWGSPKMAHF-UHFFFAOYSA-N
XLogP-0.84
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.04
LogP ≤ 5-0.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 136845735?
The IUPAC name of CID 136845735 (CID 136845735) is not available.
What is the SMILES notation for CID 136845735?
The canonical SMILES for CID 136845735 is CCOC(=O)C[B-]c1n(C)cc[n+]1C.
What is the InChIKey of CID 136845735?
The InChIKey is ABQMYWGSPKMAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BN2O2/c1-4-14-8(13)7-10-9-11(2)5-6-12(9)3/h5-6H,4,7H2,1-3H3.
What are the key properties of CID 136845735?
CID 136845735 has a molecular weight of 194.04 g/mol, XLogP of -0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136845735 is sourced from PubChem (CID 136845735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).