CID 148642954

C11H11BN4O2 — CID 148642954

IUPAC—
SMILES[B]c1cn2cc(C=O)nc2c(N2CCOCC2)n1
InChIInChI=1S/C11H11BN4O2/c12-9-6-16-5-8(7-17)13-10(16)11(14-9)15-1-3-18-4-2-15/h5-7H,1-4H2
InChIKeyJWPAWOUWIQMOCV-UHFFFAOYSA-N
MW242.05 g/mol
LogP-0.83
Rot. Bonds2

About CID 148642954

CID 148642954 (PubChem CID 148642954) has the molecular formula C11H11BN4O2 and a molecular weight of 242.05 g/mol.

Molecular Properties

Compound NameCID 148642954
PubChem CID148642954
Molecular FormulaC11H11BN4O2
Molecular Weight242.05 g/mol
Exact Mass242.10
IUPAC Name—
SMILES[B]c1cn2cc(C=O)nc2c(N2CCOCC2)n1
InChIInChI=1S/C11H11BN4O2/c12-9-6-16-5-8(7-17)13-10(16)11(14-9)15-1-3-18-4-2-15/h5-7H,1-4H2
InChIKeyJWPAWOUWIQMOCV-UHFFFAOYSA-N
XLogP-0.83
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.05
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 148642954?
The IUPAC name of CID 148642954 (CID 148642954) is not available.
What is the SMILES notation for CID 148642954?
The canonical SMILES for CID 148642954 is [B]c1cn2cc(C=O)nc2c(N2CCOCC2)n1.
What is the InChIKey of CID 148642954?
The InChIKey is JWPAWOUWIQMOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BN4O2/c12-9-6-16-5-8(7-17)13-10(16)11(14-9)15-1-3-18-4-2-15/h5-7H,1-4H2.
What are the key properties of CID 148642954?
CID 148642954 has a molecular weight of 242.05 g/mol, XLogP of -0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 148642954 is sourced from PubChem (CID 148642954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).