CID 123869444

C11H14BN3O2 — CID 123869444

IUPAC—
SMILES[B]c1cnc(N2CCC(C)(C(=O)O)CC2)nc1
InChIInChI=1S/C11H14BN3O2/c1-11(9(16)17)2-4-15(5-3-11)10-13-6-8(12)7-14-10/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyYGTSZRXFTANJNO-UHFFFAOYSA-N
MW231.06 g/mol
LogP-0.04
Rot. Bonds2

About CID 123869444

CID 123869444 (PubChem CID 123869444) has the molecular formula C11H14BN3O2 and a molecular weight of 231.06 g/mol.

Molecular Properties

Compound NameCID 123869444
PubChem CID123869444
Molecular FormulaC11H14BN3O2
Molecular Weight231.06 g/mol
Exact Mass231.12
IUPAC Name—
SMILES[B]c1cnc(N2CCC(C)(C(=O)O)CC2)nc1
InChIInChI=1S/C11H14BN3O2/c1-11(9(16)17)2-4-15(5-3-11)10-13-6-8(12)7-14-10/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyYGTSZRXFTANJNO-UHFFFAOYSA-N
XLogP-0.04
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.06
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 123869444?
The IUPAC name of CID 123869444 (CID 123869444) is not available.
What is the SMILES notation for CID 123869444?
The canonical SMILES for CID 123869444 is [B]c1cnc(N2CCC(C)(C(=O)O)CC2)nc1.
What is the InChIKey of CID 123869444?
The InChIKey is YGTSZRXFTANJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BN3O2/c1-11(9(16)17)2-4-15(5-3-11)10-13-6-8(12)7-14-10/h6-7H,2-5H2,1H3,(H,16,17).
What are the key properties of CID 123869444?
CID 123869444 has a molecular weight of 231.06 g/mol, XLogP of -0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123869444 is sourced from PubChem (CID 123869444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).